RMG Output

Species (905)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)
StructureLabelSMILESMW
(g/mol)
2.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
CH2(2) CH2(2) [CH2] 14.03
7.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.56 46.64 8.34 8.91 10.50 11.68
Thermo library: primaryThermoLibrary
CH2(7) CH2(7) [CH2] 14.03
9.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.59 61.91 11.02 15.33 22.22 27.95
Thermo group additivity estimation: group(Cs-CsHHH) + gauche(Cs(CsRRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + radical(CCJ) +
radical(CCJ)
C2H4(9) C2H4(9) [CH2][CH2] 28.05
10.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.33 64.50 17.86 26.95 41.74 49.38
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
CCC(10) CCC(10) CCC 44.10
11.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.26 73.92 23.33 35.18 54.14 63.60
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R)
CCCC(11) CCCC(11) CCCC 58.12
15.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.74 78.71 22.56 33.29 50.44 58.93
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ)
C4H9(15) C4H9(15) [CH2]CCC 57.11
16.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.73 80.75 21.79 31.39 46.75 54.27
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ)
C4H8(16) C4H8(16) [CH2]CC[CH2] 56.11
17.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.48 63.35 17.44 29.60 47.60 56.35
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
ring(Cyclobutane)
C1CCC1(17) C1CCC1(17) C1CCC1 56.11
20.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.01 73.80 15.75 22.08 33.87 39.68
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(CCJC) + radical(RCCJ)
C3H6(20) C3H6(20) [CH2][CH]C 42.08
21.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.66 71.33 16.32 23.16 34.33 40.06
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ)
C3H6(21) C3H6(21) [CH2]C[CH2] 42.08
22.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.19 83.34 28.80 43.41 66.55 77.81
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
CCCCC(22) CCCCC(22) CCCCC 72.15
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.81 88.13 28.03 41.51 62.87 73.14
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ)
C5H11(23) C5H11(23) [CH2]CCCC 71.14
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.12 92.76 34.28 51.64 78.99 92.01
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
CCCCCC(24) CCCCCC(24) CCCCCC 86.18
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.71 56.62 9.87 12.25 15.43 17.35
Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) +
radical(Cds_P)
C2H2(26) C2H2(26) [CH]=[CH] 26.04
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.11 73.61 20.56 30.92 46.82 54.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C4H8(27) C4H8(27) C=CCC 56.11
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.04 83.03 26.02 39.16 59.22 68.94
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C5H10(29) C5H10(29) C=CCCC 70.13
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
134.46 51.51 10.00 10.76 11.99 13.74
Thermo group additivity estimation: group(Ct-CtH) + other(R) + group(Ct-CtH) +
other(R) + radical(Acetyl)
C2H(31) C2H(31) [C]#C 25.03
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.99 75.00 20.37 29.58 43.36 50.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P)
C4H7(33) C4H7(33) [CH]=CCC 55.10
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.98 78.41 19.60 27.68 39.66 45.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Cds_P)
C4H6(34) C4H6(34) [CH]=CC[CH2] 54.09
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.06 84.42 25.84 37.81 55.77 64.40
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P)
C5H9(35) C5H9(35) [CH]=CCCC 69.12
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.18 69.37 18.97 27.04 36.76 41.86
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs)
+ other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P)
C4H5(36) C4H5(36) [CH]=CC=C 53.08
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.27 69.38 18.79 25.70 33.29 37.33
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs)
+ other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Cds_P)
C4H4(37) C4H4(37) [CH]=CC=[CH] 52.07
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.24 65.99 15.44 22.64 34.38 40.37
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)
C3H4(41) C3H4(41) [CH]C=C 40.06
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
120.64 67.01 14.91 19.40 27.12 31.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)
C3H4(42) C3H4(42) [CH]=[C]C 40.06
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.22 71.02 20.66 30.34 46.46 54.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R)
C4H8(43) C4H8(43) CC=CC 56.11
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.98 82.19 25.77 38.62 58.90 68.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
C5H10(44) C5H10(44) CC=CCC 70.13
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.02 85.61 25.00 36.72 55.21 64.01
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)
C5H9(45) C5H9(45) [CH2]CC=CC 69.12
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.91 91.61 31.25 46.85 71.33 82.88
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
C6H12(46) C6H12(46) CC=CCCC 84.16
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.21 76.57 24.37 36.08 52.24 60.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C5H8(47) C5H8(47) C=CC=CC 68.12
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.31 77.96 24.18 34.74 48.78 55.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P)
C5H7(48) C5H7(48) [CH]=CC=CC 67.11
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.34 83.78 29.58 43.78 64.30 74.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R)
C6H10(49) C6H10(49) CC=CC=CC 82.14
51.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.28 71.99 16.09 26.63 43.38 51.32
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
ring(Cyclobutane) + radical(cyclobutane)
C4H7(51) C4H7(51) [CH]1CCC1 55.10
53.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.79 75.42 20.20 29.02 43.04 49.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S)
C4H7(53) C4H7(53) C=[C]CC 55.10
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.97 67.51 19.50 28.74 41.29 47.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(Allyl_P)
C4H6(54) C4H6(54) [CH2][CH]C=C 54.09
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.78 78.83 19.43 27.12 39.35 45.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(RCCJ)
C4H6(55) C4H6(55) [CH2]C[C]=C 54.09
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
114.08 87.26 20.14 28.04 42.18 49.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ) +
radical(RCCJ)
C4H7(56) C4H7(56) [CH2][CH]C[CH2] 55.10
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.08 83.84 20.96 29.89 45.99 54.28
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ)
C4H8(57) C4H8(57) [CH2]C[CH]C 56.11
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.36 89.16 27.17 39.75 59.10 69.61
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Isobutyl) + radical(RCCJ)
C5H10(58) C5H10(58) [CH2]CC([CH2])C 70.13
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.15 93.03 26.18 37.79 57.99 68.34
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJCC) + radical(RCCJ)
C5H10(59) C5H10(59) [CH2]C[CH]CC 70.13
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.23 98.58 32.64 47.97 71.54 83.81
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Isobutyl) + radical(RCCJ)
C6H12(60) C6H12(60) [CH2]CC([CH2])CC 84.16
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.22 102.45 31.58 46.05 70.37 82.52
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJCC) + radical(RCCJ)
C6H12(61) C6H12(61) [CH2]C[CH]CCC 84.16
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.97 92.45 31.49 47.38 71.63 83.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H12(62) C6H12(62) C=CCCCC 84.16
63.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.03 95.86 30.73 45.48 67.95 78.47
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)
C6H11(63) C6H11(63) [CH2]CCCC=C 83.15
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
104.22 105.87 30.67 44.16 66.70 77.79
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJCC) + radical(RCCJ) + radical(RCCJ)
C6H11(64) C6H11(64) [CH2]C[CH]CC[CH2] 83.15
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.23 102.00 31.90 46.05 67.89 79.14
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(RCCJ) + radical(Isobutyl)
C6H11(65) C6H11(65) [CH2]CC([CH2])C[CH2] 83.15
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.38 87.05 27.33 44.25 68.73 80.40
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) +
radical(RCCJ)
C6H11(66) C6H11(66) [CH2]CC1CCC1 83.15
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.30 108.00 38.16 56.17 84.01 98.02
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl)
C7H14(67) C7H14(67) [CH2]CC([CH2])CCC 98.19
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.29 111.87 36.94 54.29 82.80 96.68
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJCC) + radical(RCCJ)
C7H14(68) C7H14(68) [CH2]C[CH]CCCC 98.19
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.90 101.87 36.97 55.61 84.07 97.34
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H14(69) C7H14(69) C=CCCCCC 98.19
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
86.03 96.90 29.86 43.76 64.15 74.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(RCCJ)
C6H10(70) C6H10(70) [CH2]CC([CH2])C=C 82.14
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.37 100.76 28.87 41.74 63.11 73.64
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(RCCJCC)
C6H10(71) C6H10(71) [CH2]C[CH]CC=C 82.14
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.18 89.38 28.72 43.13 64.30 74.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C6H10(72) C6H10(72) C=CCCC=C 82.14
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.28 92.15 28.53 41.78 60.85 69.74
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H9(73) C6H9(73) [CH]=CCCC=C 81.14
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.47 102.15 28.65 40.48 59.50 69.09
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(RCCJCC) + radical(Cds_P)
C6H9(74) C6H9(74) [CH]=CC[CH]C[CH2] 81.14
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
145.13 98.29 29.67 42.42 60.70 70.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(RCCJ) + radical(Isobutyl)
C6H9(75) C6H9(75) [CH]=CC([CH2])C[CH2] 81.14
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.16 105.48 35.10 51.43 76.31 88.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Isobutyl)
C7H12(76) C7H12(76) [CH2]CC([CH2])C=CC 96.17
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.50 109.35 33.93 49.49 75.15 87.56
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ)
C7H12(77) C7H12(77) [CH2]C[CH]CC=CC 96.17
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.31 99.35 33.94 50.82 76.41 88.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H12(78) C7H12(78) C=CCCC=CC 96.17
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.52 115.74 40.86 60.13 89.11 103.35
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(RCCJ)
C8H14(79) C8H14(79) [CH2]CC([CH2])CCC=C 110.20
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.51 119.60 39.67 58.28 87.86 101.95
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC)
C8H14(80) C8H14(80) [CH2]C[CH]CCCC=C 110.20
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.71 128.23 39.97 56.80 86.53 101.32
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJCC) + radical(RCCJ) + radical(RCCJCC) + radical(RCCJ)
C8H14(81) C8H14(81) [CH2]C[CH]CC[CH]C[CH2] 110.20
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.72 125.74 40.92 58.91 87.57 102.76
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) +
radical(RCCJCC) + radical(RCCJ) + radical(RCCJ)
C8H14(82) C8H14(82) [CH2]C[CH]CC([CH2])C[CH2] 110.20
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.73 120.49 41.93 60.79 88.87 104.04
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) +
radical(Isobutyl) + radical(Isobutyl)
C8H14(83) C8H14(83) [CH2]CC([CH2])C([CH2])C[CH2] 110.20
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.27 105.25 37.21 58.90 89.88 104.45
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) +
radical(RCCJ)
C8H14(84) C8H14(84) [CH2]CC1CC(C[CH2])C1 110.20
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.27 105.25 37.21 58.90 89.88 104.45
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) +
radical(RCCJ)
C8H14(85) C8H14(85) [CH2]CC1CCC1C[CH2] 110.20
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.32 108.22 39.67 59.58 89.15 102.68
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C8H14(86) C8H14(86) C=CCCCCC=C 110.20
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.00 64.58 17.38 26.90 40.11 46.76
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-
CdsHH) + other(R) + ring(Methylene_cyclopropane)
C4H6(87) C4H6(87) C=C1CC1 54.09
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.97 72.25 17.66 26.89 42.31 50.05
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) +
ring(Cyclopropane) + radical(Tertalkyl)
C4H7(88) C4H7(88) C[C]1CC1 55.10
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.47 71.52 17.17 27.37 42.82 50.50
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) +
ring(Cyclopropane) + radical(cyclopropane)
C4H7(89) C4H7(89) CC1[CH]C1 55.10
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.96 75.96 17.08 25.05 38.51 46.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) +
ring(Cyclopropane) + radical(Tertalkyl) + radical(Isobutyl)
C4H6(90) C4H6(90) [CH2][C]1CC1 54.09
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.46 75.23 16.59 25.53 39.04 46.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) +
ring(Cyclopropane) + radical(cyclopropane) + radical(Isobutyl)
C4H6(91) C4H6(91) [CH2]C1[CH]C1 54.09
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
114.49 81.57 21.40 29.57 43.05 52.32
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl) +
radical(Isobutyl)
C4H7(92) C4H7(92) [CH2]C([CH2])[CH2] 55.10
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.57 67.01 18.53 30.34 47.04 55.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) +
ring(Cyclopropane)
CC1CC1(93) CC1CC1(93) CC1CC1 56.11
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.64 76.43 23.99 38.59 59.40 69.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsHHH) + other(R) + ring(Cyclopropane)
C5H10(94) C5H10(94) CCC1CC1 70.13
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.29 85.85 29.45 46.82 71.77 83.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane)
C6H12(95) C6H12(95) CCCC1CC1 84.16
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.71 89.26 28.68 44.93 68.07 79.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) +
radical(RCCJ)
C6H11(96) C6H11(96) [CH2]CCC1CC1 83.15
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.22 95.27 34.91 55.06 84.15 98.19
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclopropane)
C7H14(97) C7H14(97) CCCCC1CC1 98.19
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.86 84.16 26.68 42.56 64.47 75.09
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) +
ring(Cyclopropane)
C6H10(98) C6H10(98) C=CCC1CC1 82.14
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
84.96 85.55 26.49 41.22 61.01 70.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) +
ring(Cyclopropane) + radical(Cds_P)
C6H9(99) C6H9(99) [CH]=CCC1CC1 81.14
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.99 92.75 31.89 50.26 76.51 89.05
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsH) + other(R) +
group(Cds-CdsCsH) + other(R) + ring(Cyclopropane)
C7H12(100) C7H12(100) CC=CCC1CC1 96.17
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.60 109.13 38.75 59.63 89.12 104.20
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJ) +
radical(Isobutyl)
C8H14(101) C8H14(101) [CH2]CC([CH2])CC1CC1 110.20
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.19 113.00 37.83 57.54 88.26 102.73
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJCC) +
radical(RCCJ)
C8H14(102) C8H14(102) [CH2]C[CH]CCC1CC1 110.20
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.00 103.00 37.61 59.03 89.23 103.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)
C8H14(103) C8H14(103) C=CCCCC1CC1 110.20
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.68 95.02 35.57 58.46 89.43 104.34
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclopropane) + ring(Cyclopropane)
C8H14(104) C8H14(104) C1CC1CCC1CC1 110.20
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.37 74.58 20.66 30.34 46.45 54.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(AllylJ2_triplet)
C4H6(105) C4H6(105) [CH]=C[CH]C 54.09
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.78 68.69 19.28 26.97 37.20 43.20
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs)
+ other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(C=CJC=C)
C4H5(106) C4H5(106) C=[C]C=C 53.08
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.97 84.06 25.16 37.42 55.47 65.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C5H9(107) C5H9(107) [CH2]C(C)C=C 69.12
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.12 80.44 25.19 37.83 56.29 65.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C5H9(108) C5H9(108) C=C[CH]CC 69.12
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.04 93.48 30.63 45.66 67.85 79.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C6H11(109) C6H11(109) [CH2]C(C=C)CC 83.15
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.19 89.86 30.65 46.06 68.69 79.45
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C6H11(110) C6H11(110) C=C[CH]CCC 83.15
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.18 93.28 29.88 44.16 65.00 74.78
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Allyl_P)
C6H10(111) C6H10(111) [CH2]CC[CH]C=C 82.14
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.03 75.59 24.46 41.19 65.46 76.85
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) +
other(R) + ring(Cyclohexene)
C6H10(112) C6H10(112) C1=CCCCC1 82.14
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.78 81.95 25.33 41.92 65.12 76.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group
(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) +
ring(Cyclobutane)
C6H10(113) C6H10(113) C=CC1CCC1 82.14
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.11 102.90 36.10 53.89 80.26 93.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C7H13(114) C7H13(114) [CH2]C(C=C)CCC 97.18
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.26 99.28 36.13 54.29 81.12 93.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H13(115) C7H13(115) C=C[CH]CCCC 97.18
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.40 90.07 29.30 41.73 60.69 70.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C6H9(116) C6H9(116) [CH2]C(C=C)C=C 81.14
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.64 88.19 27.87 41.79 61.31 70.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C6H9(117) C6H9(117) C=C[CH]CC=C 81.14
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
112.73 89.58 27.68 40.45 57.85 65.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) +
radical(Cds_P)
C6H8(118) C6H8(118) [CH]=CC[CH]C=C 80.13
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
126.49 91.46 29.06 40.45 57.10 66.01
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) +
radical(Isobutyl)
C6H8(119) C6H8(119) [CH]=CC([CH2])C=C 80.13
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.30 76.29 22.65 37.26 57.84 67.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) + other(R) + group
(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) +
other(R) + ring(1,4-Cyclohexadiene)
C6H8(120) C6H8(120) C1=CCC=CC1 80.13
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.53 98.66 34.44 49.52 72.60 84.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C7H11(121) C7H11(121) [CH2]C(C=C)C=CC 95.16
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.77 96.78 33.08 49.49 73.40 84.46
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H11(122) C7H11(122) C=C[CH]CC=CC 95.16
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.33 110.63 38.79 57.86 85.34 99.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C8H13(123) C8H13(123) [CH2]C(C=C)CCC=C 109.19
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.48 107.01 38.82 58.26 86.20 98.99
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Allyl_P)
C8H13(124) C8H13(124) C=C[CH]CCCC=C 109.19
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.67 117.02 38.88 56.92 84.98 98.24
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(RCCJ) + radical(RCCJCC)
C8H13(125) C8H13(125) [CH2]C[CH]CC[CH]C=C 109.19
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
122.52 120.64 38.90 56.53 84.08 98.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(RCCJCC) + radical(Isobutyl)
C8H13(126) C8H13(126) [CH2]C[CH]CC([CH2])C=C 109.19
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.88 113.15 39.97 58.84 86.11 99.66
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Allyl_P) + radical(RCCJ) + radical(Isobutyl)
C8H13(127) C8H13(127) [CH2]CC([CH2])C[CH]C=C 109.19
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
124.53 116.77 39.94 58.45 85.22 99.84
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(RCCJ)
C8H13(128) C8H13(128) [CH2]CC([CH2])C([CH2])C=C 109.19
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.87 95.16 34.34 55.84 86.60 100.90
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)
+ radical(RCCJ)
C8H13(129) C8H13(129) [CH2]CC1CC=CCC1 109.19
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.68 101.52 35.21 56.57 86.26 100.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(RCCJ)
C8H13(130) C8H13(130) [CH2]CC1CC(C=C)C1 109.19
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.68 101.52 35.21 56.57 86.26 100.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(RCCJ)
C8H13(131) C8H13(131) [CH2]CC1CCC1C=C 109.19
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.01 104.03 36.75 57.30 85.51 99.99
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane) +
radical(Isobutyl)
C8H13(132) C8H13(132) [CH2]C(C=C)CC1CC1 109.19
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.16 100.41 36.77 57.70 86.32 99.82
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group
(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane) +
radical(Allyl_P)
C8H13(133) C8H13(133) C=C[CH]CCC1CC1 109.19
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.63 103.05 37.98 56.93 83.26 95.30
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Allyl_P) + radical(Allyl_P)
C8H12(134) C8H12(134) C=C[CH]CC[CH]C=C 108.18
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.48 108.05 37.95 56.53 82.41 95.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Allyl_P)
C8H12(135) C8H12(135) [CH2]C(C=C)C[CH]C=C 108.18
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
104.33 110.29 37.93 56.14 81.58 95.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)
C8H12(136) C8H12(136) [CH2]C(C=C)C([CH2])C=C 108.18
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.27 90.06 32.34 53.51 82.98 96.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) + group
(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) +
other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) +
ring(Cyclohexene)
C8H12(137) C8H12(137) C=CC1CC=CCC1 108.18
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.08 95.04 33.21 54.24 82.64 96.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) +
group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R)
+ group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane)
C8H12(138) C8H12(138) C=CC1CC(C=C)C1 108.18
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.08 95.04 33.21 54.24 82.64 96.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + other(R) +
group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R)
+ group(Cds-CdsHH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane)
C8H12(139) C8H12(139) C=CC1CCC1C=C 108.18
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.85 69.81 19.32 27.38 39.98 46.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)
C4H6(140) C4H6(140) C=C=CC 54.09
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.77 72.45 19.72 27.63 40.09 46.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(Allyl_P)
C4H6(141) C4H6(141) C=[C][CH]C 54.09
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.68 74.20 20.31 28.46 42.61 49.60
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S)
C4H7(142) C4H7(142) C[C]=CC 55.10
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.77 72.45 19.72 27.63 40.09 46.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(Cds_S)
C4H6(143) C4H6(143) [CH2]C=[C]C 54.09
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.43 84.18 20.04 28.47 45.08 54.39
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJC)
C4H8(144) C4H8(144) C[CH][CH]C 56.11
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.08 83.84 20.96 29.89 45.99 54.28
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ)
C4H8(145) C4H8(145) [CH2][CH]CC 56.11
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.71 90.19 26.42 38.67 58.64 69.00
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Cs_S) + radical(Isobutyl)
C5H10(146) C5H10(146) [CH2]C(C)[CH]C 70.13
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.50 94.74 25.23 36.36 57.12 68.35
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJCC)
C5H10(147) C5H10(147) C[CH][CH]CC 70.13
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.03 80.34 25.75 39.27 59.27 69.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C5H10(148) C5H10(148) C=CC(C)C 70.13
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.71 89.89 26.24 38.63 58.75 68.15
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Cs_S) + radical(RCCJ)
C5H10(149) C5H10(149) [CH2][CH]C(C)C 70.13
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.58 99.61 31.96 46.89 71.05 83.31
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Cs_S) + radical(Isobutyl)
C6H12(150) C6H12(150) [CH2]C([CH]C)CC 84.16
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.57 104.16 30.62 44.63 69.49 82.53
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJCC)
C6H12(151) C6H12(151) C[CH][CH]CCC 84.16
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.96 89.76 31.22 47.50 71.66 83.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C6H12(152) C6H12(152) C=CC(C)CC 84.16
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.58 99.31 31.73 46.86 71.16 82.37
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(Cs_S)
C6H12(153) C6H12(153) [CH2][CH]C(C)CC 84.16
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.04 93.18 30.45 45.60 67.97 78.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ)
C6H11(154) C6H11(154) [CH2]CC(C)C=C 83.15
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.57 107.58 30.02 42.61 65.81 77.81
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJCC) + radical(RCCJC) + radical(RCCJ)
C6H11(155) C6H11(155) [CH2]CC[CH][CH]C 83.15
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.58 103.02 31.09 45.04 67.31 78.58
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Cs_S) + radical(RCCJ) + radical(Isobutyl)
C6H11(156) C6H11(156) [CH2]CC([CH2])[CH]C 83.15
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.73 88.08 26.56 43.19 68.21 79.81
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) +
radical(Cs_S)
C6H11(157) C6H11(157) C[CH]C1CCC1 83.15
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.09 95.03 30.49 44.95 67.65 78.21
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ)
C6H11(158) C6H11(158) [CH2]CCC=CC 83.15
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.58 102.72 30.94 45.00 67.35 77.84
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(RCCJ) + radical(Cs_S)
C6H11(159) C6H11(159) [CH2][CH]C(C)C[CH2] 83.15
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.14 84.67 27.25 44.37 68.75 81.51
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) +
radical(Isobutyl)
C6H11(160) C6H11(160) [CH2]C1CCC1C 83.15
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.65 109.03 37.36 55.16 83.43 97.48
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)
C7H14(161) C7H14(161) [CH2]C([CH]C)CCC 98.19
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.64 113.58 36.00 52.88 81.89 96.70
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJCC)
C7H14(162) C7H14(162) C[CH][CH]CCCC 98.19
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.89 99.18 36.69 55.73 84.08 97.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C7H14(163) C7H14(163) C=CC(C)CCC 98.19
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.65 108.73 37.21 55.13 83.47 96.75
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ)
C7H14(164) C7H14(164) [CH2][CH]C(C)CCC 98.19
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.84 101.03 36.73 55.07 83.77 97.08
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R)
C7H14(165) C7H14(165) CC=CCCCC 98.19
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.38 97.92 29.11 42.69 63.68 74.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cs_S)
C6H10(166) C6H10(166) [CH2]C([CH]C)C=C 82.14
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.72 102.48 27.91 40.32 62.23 73.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) +
radical(RCCJCC)
C6H10(167) C6H10(167) C=CC[CH][CH]C 82.14
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.40 86.36 29.88 43.58 64.49 74.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H10(168) C6H10(168) C=CC(C)C=C 82.14
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.38 97.62 28.93 42.64 63.81 73.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(RCCJ)
C6H10(169) C6H10(169) [CH2][CH]C(C)C=C 82.14
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.54 89.95 28.45 42.59 63.92 73.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H10(170) C6H10(170) C=CCC=CC 82.14
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.50 87.75 29.68 42.26 61.00 69.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H9(171) C6H9(171) [CH]=CC(C)C=C 81.14
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
141.82 103.87 27.54 38.99 58.82 68.98
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) +
radical(RCCJC) + radical(RCCJCC)
C6H9(172) C6H9(172) [CH]=CC[CH][CH]C 81.14
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.48 99.31 28.94 41.33 60.27 69.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cds_P) + radical(Cs_S)
C6H9(173) C6H9(173) [CH]=CC([CH2])[CH]C 81.14
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.64 91.34 28.27 41.24 60.48 69.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H9(174) C6H9(174) [CH]=CCC=CC 81.14
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.48 99.01 28.78 41.29 60.34 69.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Cs_S) + radical(RCCJ)
C6H9(175) C6H9(175) [CH]=CC(C)[CH][CH2] 81.14
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.51 106.51 34.35 50.38 75.77 88.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Isobutyl) + radical(Cs_S)
C7H12(176) C7H12(176) [CH2]C([CH]C)C=CC 96.17
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.85 111.06 32.99 48.09 74.23 87.57
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)
C7H12(177) C7H12(177) C[CH][CH]CC=CC 96.17
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.53 94.94 35.08 51.32 76.50 88.34
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H12(178) C7H12(178) C=CC(C)C=CC 96.17
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.51 106.21 34.21 50.36 75.80 87.63
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Cs_S)
C7H12(179) C7H12(179) [CH2][CH]C(C)C=CC 96.17
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.67 97.16 33.69 50.28 76.04 87.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R)
C7H12(180) C7H12(180) CC=CCC=CC 96.17
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.53 113.05 40.53 60.29 89.05 103.65
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(RCCJ)
C8H14(181) C8H14(181) [CH2]CC([CH2])C(C)C=C 110.20
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.52 116.92 39.50 58.31 88.03 102.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(RCCJCC)
C8H14(182) C8H14(182) [CH2]C[CH]CC(C)C=C 110.20
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.87 116.76 40.05 59.12 88.53 102.79
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(Isobutyl)
C8H14(183) C8H14(183) [CH2]C([CH]C)CCC=C 110.20
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.86 121.32 38.64 56.79 87.09 101.99
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)
C8H14(184) C8H14(184) C=CCCC[CH][CH]C 110.20
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
138.06 131.32 38.40 55.57 85.74 101.11
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJCC) + radical(RCCJ) + radical(RCCJCC)
C8H14(185) C8H14(185) [CH2]C[CH]CC[CH][CH]C 110.20
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.07 126.76 40.25 57.78 87.03 102.21
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJCC) +
radical(RCCJ) + radical(Isobutyl)
C8H14(186) C8H14(186) [CH2]C[CH]CC([CH2])[CH]C 110.20
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.07 127.45 40.09 57.33 86.86 102.71
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl)
+ radical(RCCJCC) + radical(RCCJC)
C8H14(187) C8H14(187) [CH2]CC([CH2])C[CH][CH]C 110.20
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.08 122.89 41.13 59.79 88.27 103.47
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)
+ radical(Cs_S) + radical(Isobutyl)
C8H14(188) C8H14(188) [CH2]CC([CH2])C([CH2])[CH]C 110.20
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.33 106.92 39.38 59.70 89.16 102.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C8H14(189) C8H14(189) C=CCCC(C)C=C 110.20
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.62 107.65 36.45 57.84 89.38 103.85
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) +
radical(Cs_S)
C8H14(190) C8H14(190) [CH2]CC1CC([CH]C)C1 110.20
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.62 107.65 36.45 57.84 89.38 103.85
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) +
radical(RCCJ)
C8H14(191) C8H14(191) [CH2]CC1CCC1[CH]C 110.20
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.78 114.90 40.56 59.64 88.71 103.10
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Isobutyl) + radical(RCCJ)
C8H14(192) C8H14(192) [CH2]CC([CH2])CC=CC 110.20
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.57 118.77 39.36 57.79 87.47 101.69
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(RCCJCC)
C8H14(193) C8H14(193) [CH2]C[CH]CCC=CC 110.20
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.87 116.46 39.90 59.08 88.59 102.03
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cs_S)
C8H14(194) C8H14(194) [CH2][CH]C(C)CCC=C 110.20
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.07 126.46 40.05 57.78 87.04 101.42
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJ) +
radical(RCCJCC) + radical(Cs_S)
C8H14(195) C8H14(195) [CH2][CH]C(C)C[CH]C[CH2] 110.20
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.08 122.59 40.92 59.75 88.37 102.61
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ) +
radical(RCCJ) + radical(Isobutyl)
C8H14(196) C8H14(196) [CH2][CH]C(C)C([CH2])C[CH2] 110.20
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.38 108.77 39.43 59.04 88.85 102.41
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C8H14(197) C8H14(197) C=CCCCC=CC 110.20
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.03 104.24 37.13 59.02 89.88 105.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(RCCJ) +
radical(Isobutyl)
C8H14(198) C8H14(198) [CH2]CC1CC(C)C1[CH2] 110.20
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.03 104.24 37.13 59.02 89.88 105.56
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) +
radical(RCCJ)
C8H14(199) C8H14(199) [CH2]CC1CC([CH2])C1C 110.20
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.95 110.16 37.99 58.56 88.62 103.60
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Isobutyl) +
radical(Cs_S)
C8H14(200) C8H14(200) [CH2]C([CH]C)CC1CC1 110.20
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.54 114.72 37.01 56.03 87.55 102.70
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(RCCJCC) +
radical(RCCJC)
C8H14(201) C8H14(201) C[CH][CH]CCC1CC1 110.20
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.01 100.32 37.34 59.14 89.30 103.80
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclopropane)
C8H14(202) C8H14(202) C=CC(C)CC1CC1 110.20
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.95 109.86 37.81 58.51 88.73 102.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclopropane) + radical(Cs_S) +
radical(RCCJ)
C8H14(203) C8H14(203) [CH2][CH]C(C)CC1CC1 110.20
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.06 102.17 37.35 58.50 88.90 103.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group
(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropane)
C8H14(204) C8H14(204) CC=CCCC1CC1 110.20
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.34 107.95 38.52 57.97 85.38 99.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C8H13(205) C8H13(205) [CH2]C(C=C)C(C)C=C 109.19
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.49 104.33 38.54 58.37 86.22 99.28
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C8H13(206) C8H13(206) C=C[CH]CC(C)C=C 109.19
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.02 118.73 38.05 55.53 83.96 98.36
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(RCCJC) + radical(RCCJCC)
C8H13(207) C8H13(207) C=C[CH]CC[CH][CH]C 109.19
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.23 114.17 39.26 57.75 85.67 99.07
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Allyl_P) + radical(Cs_S) + radical(Isobutyl)
C8H13(208) C8H13(208) [CH2]C([CH]C)C[CH]C=C 109.19
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
119.87 122.35 38.15 55.01 83.24 98.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJC) + radical(RCCJCC) + radical(Isobutyl)
C8H13(209) C8H13(209) [CH2]C(C=C)C[CH][CH]C 109.19
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.88 117.79 39.21 57.34 84.84 99.21
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cs_S) + radical(Isobutyl)
C8H13(210) C8H13(210) [CH2]C([CH]C)C([CH2])C=C 109.19
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.22 96.19 33.58 54.78 86.09 100.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)
+ radical(Cs_S)
C8H13(211) C8H13(211) C[CH]C1CC=CCC1 109.19
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.03 102.55 34.45 55.51 85.74 99.65
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(Cs_S)
C8H13(212) C8H13(212) C=CC1CC([CH]C)C1 109.19
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.03 102.55 34.45 55.51 85.74 99.65
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(Cs_S)
C8H13(213) C8H13(213) C=CC1CCC1[CH]C 109.19
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.39 109.80 38.55 57.31 85.04 98.90
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C8H13(214) C8H13(214) [CH2]C(C=C)CC=CC 109.19
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.54 106.18 38.57 57.72 85.90 98.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Allyl_P)
C8H13(215) C8H13(215) C=C[CH]CCC=CC 109.19
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.23 113.87 39.10 57.71 85.73 98.30
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Allyl_P) + radical(Cs_S)
C8H13(216) C8H13(216) [CH2][CH]C(C)C[CH]C=C 109.19
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.88 117.49 39.04 57.30 84.93 98.38
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(Isobutyl) + radical(RCCJ)
C8H13(217) C8H13(217) [CH2][CH]C(C)C([CH2])C=C 109.19
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.63 92.78 34.26 55.96 86.61 102.02
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) +
group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)
+ radical(Isobutyl)
C8H13(218) C8H13(218) [CH2]C1CC=CCC1C 109.19
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.44 99.14 35.13 56.69 86.27 101.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(Isobutyl)
C8H13(219) C8H13(219) [CH2]C1C(C)CC1C=C 109.19
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.44 99.14 35.13 56.69 86.27 101.35
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(Isobutyl)
C8H13(220) C8H13(220) [CH2]C1CC(C=C)C1C 109.19
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.88 114.08 39.79 59.21 88.62 103.03
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cs_S)
C8H14(221) C8H14(221) [CH2]C([CH]C)C(C)C=C 110.20
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.87 118.63 38.51 56.85 87.21 102.26
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJCC) + radical(RCCJC)
C8H14(222) C8H14(222) C=CC(C)C[CH][CH]C 110.20
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.41 131.66 38.28 53.75 85.06 101.26
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJCC) + radical(RCCJCC) + radical(RCCJC)
C8H14(223) C8H14(223) C[CH][CH]CC[CH][CH]C 110.20
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
137.42 128.48 39.32 56.27 86.31 102.12
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(Isobutyl)
+ radical(RCCJCC) + radical(Cs_S)
C8H14(224) C8H14(224) [CH2]C([CH]C)C[CH][CH]C 110.20
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
139.43 122.54 40.33 58.79 87.66 102.91
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(Cs_S)
+ radical(Cs_S) + radical(Isobutyl)
C8H14(225) C8H14(225) [CH2]C([CH]C)C([CH2])[CH]C 110.20
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.34 102.86 39.10 59.82 89.19 103.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C8H14(226) C8H14(226) C=CC(C)C(C)C=C 110.20
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.97 108.67 35.69 56.78 88.89 103.26
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) +
radical(Cs_S)
C8H14(227) C8H14(227) C[CH]C1CC([CH]C)C1 110.20
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.97 107.30 35.69 56.78 88.89 103.26
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) +
radical(Cs_S)
C8H14(228) C8H14(228) C[CH]C1CCC1[CH]C 110.20
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.13 115.93 39.75 58.63 88.14 102.53
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cs_S) + radical(Isobutyl)
C8H14(229) C8H14(229) [CH2]C([CH]C)CC=CC 110.20
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.92 120.48 38.35 56.32 86.67 101.74
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJCC) + radical(RCCJC)
C8H14(230) C8H14(230) C[CH][CH]CCC=CC 110.20
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.88 113.78 39.61 59.16 88.73 102.18
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(RCCJ)
C8H14(231) C8H14(231) [CH2][CH]C(C)C(C)C=C 110.20
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
137.42 128.18 38.65 56.39 86.43 101.18
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S) +
radical(RCCJCC) + radical(RCCJC)
C8H14(232) C8H14(232) [CH2][CH]C(C)C[CH][CH]C 110.20
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
139.43 123.62 40.11 58.75 87.79 102.03
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)
+ radical(RCCJ) + radical(Cs_S)
C8H14(233) C8H14(233) [CH2][CH]C(C)C([CH2])[CH]C 110.20
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.38 105.27 36.37 57.96 89.37 104.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Cs_S) +
radical(Isobutyl)
C8H14(234) C8H14(234) [CH2]C1C(C)CC1[CH]C 110.20
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.38 105.27 36.37 57.96 89.37 104.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl) +
radical(Cs_S)
C8H14(235) C8H14(235) [CH2]C1CC([CH]C)C1C 110.20
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.39 106.08 39.13 59.16 88.85 102.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C8H14(236) C8H14(236) C=CC(C)CC=CC 110.20
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.13 115.63 39.59 58.59 88.20 101.78
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Cs_S)
C8H14(237) C8H14(237) [CH2][CH]C(C)CC=CC 110.20
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
139.43 121.94 39.91 58.68 87.93 101.22
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Cs_S) +
radical(RCCJ) + radical(RCCJ)
C8H14(238) C8H14(238) [CH2][CH]C(C)C(C)[CH][CH2] 110.20
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.44 106.56 39.20 58.51 88.52 102.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
C8H14(239) C8H14(239) CC=CCCC=CC 110.20
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.50 76.33 22.47 33.41 50.42 60.06
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl)
C4H9(240) C4H9(240) [CH2]C(C)C 57.11
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.09 80.42 21.72 31.77 49.74 58.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)
C4H9(241) C4H9(241) C[CH]CC 57.11
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.37 85.75 27.94 41.65 62.80 74.27
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Isobutyl)
C5H11(242) C5H11(242) [CH2]C(C)CC 71.14
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.16 89.84 27.21 40.01 62.11 73.14
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC)
C5H11(243) C5H11(243) C[CH]CCC 71.14
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.15 93.26 26.41 38.17 58.29 68.61
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJ)
C5H10(244) C5H10(244) [CH2]CC[CH]C 70.13
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.69 74.22 22.63 37.91 60.07 70.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsHHH) + other(R) + ring(Cyclobutane)
C5H10(245) C5H10(245) CC1CCC1 70.13
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.44 95.17 33.41 49.87 75.22 88.48
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl)
C6H13(246) C6H13(246) [CH2]C(C)CCC 85.17
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.23 99.26 32.68 48.29 74.41 87.52
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC)
C6H13(247) C6H13(247) C[CH]CCCC 85.17
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.31 88.16 24.42 35.73 54.83 64.23
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJC)
C5H9(248) C5H9(248) C=CC[CH]C 69.12
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
100.40 89.55 24.24 34.42 51.29 59.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(RCCJC)
C5H8(249) C5H8(249) [CH]=CC[CH]C 68.12
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.06 85.45 24.98 36.09 52.01 60.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Isobutyl)
C5H8(250) C5H8(250) [CH]=CC([CH2])C 68.12
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.10 92.65 30.38 45.12 67.53 79.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C6H11(251) C6H11(251) [CH2]C(C)C=CC 83.15
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.44 96.74 29.65 43.48 66.78 78.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)
C6H11(252) C6H11(252) C[CH]CC=CC 83.15
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.66 102.90 36.10 53.84 80.30 93.82
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C7H13(253) C7H13(253) [CH2]C(C)CCC=C 97.18
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.45 107.00 35.36 52.24 79.53 92.82
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC)
C7H13(254) C7H13(254) C=CCCC[CH]C 97.18
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
96.64 117.00 35.10 50.99 78.21 91.96
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJ) + radical(RCCJCC)
C7H13(255) C7H13(255) [CH2]C[CH]CC[CH]C 97.18
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.85 112.90 36.21 52.54 78.97 93.14
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)
+ radical(RCCJCC)
C7H13(256) C7H13(256) [CH2]C[CH]CC([CH2])C 97.18
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.65 113.13 36.40 52.92 79.30 93.39
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(Isobutyl)
+ radical(RCCJ)
C7H13(257) C7H13(257) [CH2]CC([CH2])C[CH]C 97.18
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
99.86 109.03 37.25 54.43 80.18 94.49
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl)
+ radical(Isobutyl)
C7H13(258) C7H13(258) [CH2]CC([CH2])C([CH2])C 97.18
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.21 93.79 32.52 52.56 81.20 94.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(RCCJ)
C7H13(259) C7H13(259) [CH2]CC1CC(C)C1 97.18
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.21 93.79 32.52 52.56 81.20 94.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(RCCJ)
C7H13(260) C7H13(260) [CH2]CC1CCC1C 97.18
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.54 96.30 34.06 53.29 80.45 94.64
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclopropane) + radical(Isobutyl)
C7H13(261) C7H13(261) [CH2]C(C)CC1CC1 97.18
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.13 100.40 33.30 51.64 79.73 93.50
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclopropane) + radical(RCCJC)
C7H13(262) C7H13(262) C[CH]CCC1CC1 97.18
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.60 104.41 34.57 50.87 76.68 89.08
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(Allyl_P)
C7H12(263) C7H12(263) C=C[CH]CC[CH]C 96.17
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.01 100.31 35.26 52.52 77.36 90.12
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Isobutyl)
C7H12(264) C7H12(264) [CH2]C(C)C[CH]C=C 96.17
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.45 108.03 34.49 50.46 75.88 89.13
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJC) + radical(Isobutyl)
C7H12(265) C7H12(265) [CH2]C(C=C)C[CH]C 96.17
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.66 103.93 35.24 52.13 76.53 90.30
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Isobutyl)
C7H12(266) C7H12(266) [CH2]C(C)C([CH2])C=C 96.17
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.20 82.33 29.65 49.49 77.93 91.34
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R)
+ group(Cds-CdsCsH) + other(R) + ring(Cyclohexene)
C7H12(267) C7H12(267) CC1CC=CCC1 96.17
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.61 88.69 30.52 50.23 77.59 90.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group
(Cds-CdsHH) + other(R) + ring(Cyclobutane)
C7H12(268) C7H12(268) C=CC1CC(C)C1 96.17
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.61 88.69 30.52 50.23 77.59 90.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group
(Cds-CdsHH) + other(R) + ring(Cyclobutane)
C7H12(269) C7H12(269) C=CC1CCC1C 96.17
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.67 100.22 35.83 53.96 80.33 94.11
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C7H13(270) C7H13(270) [CH2]C(C)C(C)C=C 97.18
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.46 104.31 35.10 52.30 79.72 92.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJC)
C7H13(271) C7H13(271) C=CC(C)C[CH]C 97.18
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.99 118.71 34.63 49.34 77.41 92.01
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJC) + radical(RCCJCC)
C7H13(272) C7H13(272) C[CH][CH]CC[CH]C 97.18
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
95.20 114.62 35.40 50.98 78.22 93.14
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(Isobutyl)
+ radical(RCCJCC)
C7H13(273) C7H13(273) [CH2]C(C)C[CH][CH]C 97.18
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
96.00 114.16 35.60 51.92 78.69 92.83
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(Isobutyl)
+ radical(Cs_S)
C7H13(274) C7H13(274) [CH2]C([CH]C)C[CH]C 97.18
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.21 110.06 36.50 53.35 79.75 93.87
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)
+ radical(Isobutyl)
C7H13(275) C7H13(275) [CH2]C(C)C([CH2])[CH]C 97.18
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.56 94.81 31.76 51.50 80.69 94.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Cs_S)
C7H13(276) C7H13(276) C[CH]C1CC(C)C1 97.18
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.56 94.81 31.76 51.50 80.69 94.30
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Cs_S)
C7H13(277) C7H13(277) C[CH]C1CCC1C 97.18
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.92 102.07 35.86 53.30 80.00 93.55
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C7H13(278) C7H13(278) [CH2]C(C)CC=CC 97.18
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.51 106.16 35.06 51.75 79.14 92.58
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC)
C7H13(279) C7H13(279) C[CH]CCC=CC 97.18
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
96.00 113.86 35.35 51.82 78.90 92.02
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S) +
radical(RCCJC)
C7H13(280) C7H13(280) [CH2][CH]C(C)C[CH]C 97.18
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.21 109.76 36.33 53.31 79.84 93.06
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl)
+ radical(Cs_S)
C7H13(281) C7H13(281) [CH2][CH]C(C)C([CH2])C 97.18
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.97 91.41 32.44 52.68 81.22 96.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Isobutyl)
C7H13(282) C7H13(282) [CH2]C1C(C)CC1C 97.18
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.97 91.41 32.44 52.68 81.22 96.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Isobutyl)
C7H13(283) C7H13(283) [CH2]C1CC(C)C1C 97.18
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.57 103.02 30.85 45.01 69.79 82.81
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJC)
C6H12(284) C6H12(284) C[CH]CC[CH]C 84.16
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.78 100.30 31.78 46.47 70.80 83.81
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(Isobutyl)
C6H12(285) C6H12(285) [CH2]C(C)C[CH]C 84.16
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.99 94.82 32.55 48.11 71.47 84.95
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) +
radical(Isobutyl)
C6H12(286) C6H12(286) [CH2]C(C)C([CH2])C 84.16
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.86 79.58 27.83 46.21 72.54 85.33
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane)
C6H12(287) C6H12(287) CC1CC(C)C1 84.16
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.86 79.58 27.83 46.21 72.54 85.33
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane)
C6H12(288) C6H12(288) CC1CCC1C 84.16
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.50 70.43 23.06 35.25 54.22 63.87
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R)
C4H10(289) C4H10(289) CC(C)C 58.12
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.63 82.03 28.53 43.49 66.61 78.09
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
C5H12(290) C5H12(290) CCC(C)C 72.15
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.37 85.45 27.76 41.59 62.92 73.42
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ)
C5H11(291) C5H11(291) [CH2]CC(C)C 71.14
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.56 91.45 34.00 51.72 79.03 92.29
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R)
C6H14(292) C6H14(292) CCCC(C)C 86.18
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.07 81.73 25.56 37.93 55.81 64.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P)
C5H9(293) C5H9(293) [CH]=CC(C)C 69.12
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.90 88.93 30.97 46.96 71.34 83.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
C6H12(294) C6H12(294) CC=CC(C)C 84.16
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.86 105.32 37.84 56.27 84.01 98.30
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)
C7H14(295) C7H14(295) [CH2]CC([CH2])C(C)C 98.19
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.85 109.19 36.79 54.31 82.94 96.97
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJ)
C7H14(296) C7H14(296) [CH2]C[CH]CC(C)C 98.19
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.34 99.18 36.69 55.69 84.11 97.63
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C7H14(297) C7H14(297) C=CCCC(C)C 98.19
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.46 92.58 34.65 55.13 84.25 98.46
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclopropane)
C7H14(298) C7H14(298) CC(C)CC1CC1 98.19
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.67 100.22 35.83 53.96 80.33 94.11
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C7H13(299) C7H13(299) [CH2]C(C=C)C(C)C 97.18
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.02 96.60 35.85 54.36 81.17 93.94
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H13(300) C7H13(300) C=C[CH]CC(C)C 97.18
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.21 106.34 37.11 55.19 83.58 97.68
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)
C7H14(301) C7H14(301) [CH2]C([CH]C)C(C)C 98.19
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.20 110.90 35.84 52.89 82.04 96.99
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJCC) + radical(RCCJC)
C7H14(302) C7H14(302) C[CH][CH]CC(C)C 98.19
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.33 96.50 36.41 55.80 84.14 97.92
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C7H14(303) C7H14(303) C=CC(C)C(C)C 98.19
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.21 106.04 36.92 55.15 83.67 96.84
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(RCCJ)
C7H14(304) C7H14(304) [CH2][CH]C(C)C(C)C 98.19
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.08 98.35 36.44 55.15 83.81 97.36
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R)
C7H14(305) C7H14(305) CC=CCC(C)C 98.19
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.00 92.48 33.14 49.95 75.28 88.76
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl)
C6H13(306) C6H13(306) [CH2]C(C)C(C)C 85.17
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.79 96.58 32.41 48.29 74.65 87.60
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC)
C6H13(307) C6H13(307) C[CH]CC(C)C 85.17
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.00 87.39 33.72 51.79 79.09 92.57
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R)
C6H14(308) C6H14(308) CC(C)C(C)C 86.18
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
124.88 61.39 13.97 17.48 23.79 28.80
Thermo group additivity estimation: group(Cs-CtHHH) + gauche(Cs(RRRR)) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) +
radical(Acetyl)
C3H3(310) C3H3(310) [C]#CC 39.06
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.30 72.75 21.37 29.85 43.47 50.10
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P)
C4H7(311) C4H7(311) [CH]=C(C)C 55.10
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.54 82.55 26.47 38.14 55.91 64.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P)
C5H9(312) C5H9(312) [CH]=C(C)CC 69.12
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.92 84.00 25.44 36.71 55.14 63.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C5H9(313) C5H9(313) C[C]=CCC 69.12
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.91 87.42 24.63 34.85 51.35 59.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Cds_S)
C5H8(314) C5H8(314) [CH2]CC=[C]C 68.12
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
99.53 85.97 25.72 36.24 52.21 59.81
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(RCCJ)
C5H8(315) C5H8(315) [CH]=C(C)C[CH2] 68.12
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.61 91.97 31.98 46.36 68.33 78.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H11(316) C6H11(316) [CH]=C(C)CCC 83.15
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.99 93.42 30.90 44.98 67.46 78.22
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H11(317) C6H11(317) C[C]=CCCC 83.15
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.08 76.62 25.06 35.61 49.22 56.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P)
C5H7(318) C5H7(318) [CH]=C(C)C=C 67.11
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.11 78.38 24.01 34.18 48.44 55.57
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S)
C5H7(319) C5H7(319) C=CC=[C]C 67.11
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
134.20 79.77 23.82 32.83 44.99 51.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_S)
C5H6(320) C5H6(320) [CH]=CC=[C]C 66.10
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.17 78.01 24.87 34.27 45.76 51.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_P)
C5H6(321) C5H6(321) [CH]=CC(=[CH])C 66.10
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.21 85.20 30.28 43.30 61.30 70.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H9(322) C6H9(322) [CH]=C(C)C=CC 81.14
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.24 86.96 29.28 41.84 60.60 69.52
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H9(323) C6H9(323) C[C]=CC=CC 81.14
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.83 99.71 34.68 50.32 73.43 84.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C7H11(324) C7H11(324) [CH]=C(C)CCC=C 95.16
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.21 101.16 33.59 48.94 72.58 83.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C7H11(325) C7H11(325) C=CCCC=[C]C 95.16
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
134.40 111.16 33.70 47.59 71.14 82.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC) + radical(Cds_S)
C7H11(326) C7H11(326) [CH2]C[CH]CC=[C]C 95.16
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.02 109.71 34.80 49.03 71.94 83.43
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ) +
radical(Cds_P)
C7H11(327) C7H11(327) [CH]=C(C)C[CH]C[CH2] 95.16
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.06 107.29 34.66 49.63 72.32 84.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(Isobutyl) + radical(RCCJ)
C7H11(328) C7H11(328) [CH2]CC([CH2])C=[C]C 95.16
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
137.68 105.84 35.74 51.01 73.19 84.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cds_P) + radical(RCCJ)
C7H11(329) C7H11(329) [CH]=C(C)C([CH2])C[CH2] 95.16
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.51 93.11 32.58 49.79 73.49 84.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) +
group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P)
C7H11(330) C7H11(330) [CH]=C(C)CC1CC1 95.16
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.89 94.56 31.53 48.36 72.72 84.27
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsH) + other(R) +
group(Cds-CdsCsH) + other(R) + ring(Cyclopropane) + radical(Cds_S)
C7H11(331) C7H11(331) C[C]=CCC1CC1 95.16
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.66 98.59 32.79 47.56 69.67 79.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Allyl_P)
C7H10(332) C7H10(332) C=C[CH]CC=[C]C 94.15
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
104.28 97.14 33.78 49.00 70.42 80.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Allyl_P)
C7H10(333) C7H10(333) [CH]=C(C)C[CH]C=C 94.15
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.42 100.47 34.08 47.69 68.63 79.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl)
C7H10(334) C7H10(334) [CH2]C(C=C)C=[C]C 94.15
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
118.04 99.02 35.13 49.10 69.46 80.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Isobutyl)
C7H10(335) C7H10(335) [CH]=C(C)C([CH2])C=C 94.15
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.85 85.22 28.73 45.83 70.32 81.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)HHH) + other(R) +
group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH)
+ other(R) + group(Cds-CdsCsH) + other(R) + ring(1,4-Cyclohexadiene)
C7H10(336) C7H10(336) CC1=CCC=CC1 94.15
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.05 95.30 35.68 50.94 73.30 84.12
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C7H11(337) C7H11(337) [CH]=C(C)C(C)C=C 95.16
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.43 96.75 34.60 49.57 72.43 83.58
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C7H11(338) C7H11(338) C=CC(C)C=[C]C 95.16
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
131.75 112.87 32.35 46.25 70.41 82.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(Cds_S) + radical(RCCJC)
C7H11(339) C7H11(339) C[C]=CC[CH][CH]C 95.16
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
133.37 111.42 33.91 47.48 71.22 83.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJCC) +
radical(RCCJC)
C7H11(340) C7H11(340) [CH]=C(C)C[CH][CH]C 95.16
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.41 108.32 33.86 48.63 71.72 83.58
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cs_S) + radical(Isobutyl) + radical(Cds_S)
C7H11(341) C7H11(341) [CH2]C([CH]C)C=[C]C 95.16
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.03 106.87 34.94 50.01 72.59 84.13
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(Cds_P) + radical(Isobutyl)
C7H11(342) C7H11(342) [CH]=C(C)C([CH2])[CH]C 95.16
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.19 98.89 34.37 49.82 72.99 83.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C7H11(343) C7H11(343) [CH]=C(C)CC=CC 95.16
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.57 100.34 33.27 48.43 72.14 83.18
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C7H11(344) C7H11(344) C[C]=CCC=CC 95.16
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.41 108.02 33.63 48.57 71.88 82.70
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cs_S) + radical(RCCJ) + radical(Cds_S)
C7H11(345) C7H11(345) [CH2][CH]C(C)C=[C]C 95.16
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.03 106.57 34.74 49.97 72.70 83.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(RCCJ) + radical(Cds_P)
C7H11(346) C7H11(346) [CH]=C(C)C(C)[CH][CH2] 95.16
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.33 98.55 29.04 41.67 62.90 73.50
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) +
radical(Cds_S)
C6H10(347) C6H10(347) C[C]=CC[CH]C 82.14
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
91.95 97.10 30.21 43.11 63.63 74.04
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) +
radical(Cds_P)
C6H10(348) C6H10(348) [CH]=C(C)C[CH]C 82.14
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.99 94.46 30.04 43.19 63.81 74.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) +
radical(Cds_S)
C6H10(349) C6H10(349) [CH2]C(C)C=[C]C 82.14
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.61 93.01 31.07 44.64 64.52 75.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cds_P)
C6H10(350) C6H10(350) [CH]=C(C)C([CH2])C 82.14
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.62 89.29 31.66 46.49 68.34 78.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P)
C6H11(351) C6H11(351) [CH]=C(C)C(C)C 83.15
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.00 90.74 30.63 45.04 67.62 78.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H11(352) C6H11(352) C[C]=CC(C)C 83.15
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
124.13 87.40 28.80 40.07 56.56 64.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S)
C6H8(353) C6H8(353) C[C]=CC=[C]C 80.13
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
126.10 87.01 29.88 41.45 57.43 65.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Cds_P)
C6H8(354) C6H8(354) [CH]=C(C)C=[C]C 80.13
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
128.07 83.88 30.97 42.83 58.30 65.87
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
C6H8(355) C6H8(355) [CH]=C(C)C(=[CH])C 80.13
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.64 63.86 14.51 19.94 28.01 32.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)
C3H4(357) C3H4(357) [CH2][C]=C 40.06
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.80 69.99 21.54 31.20 46.91 54.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C4H8(358) C4H8(358) C=C(C)C 56.11
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.56 81.16 26.65 39.49 59.34 68.99
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C5H10(359) C5H10(359) C=C(C)CC 70.13
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.44 84.58 25.88 37.59 55.65 64.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ)
C5H9(360) C5H9(360) [CH2]CC(=C)C 69.12
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.49 90.58 32.13 47.71 71.78 83.19
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H12(361) C6H12(361) C=C(C)CCC 84.16
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.98 75.23 25.25 36.95 52.68 60.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C5H8(362) C5H8(362) C=CC(=C)C 68.12
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.08 76.62 25.06 35.61 49.22 56.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P)
C5H7(363) C5H7(363) [CH]=CC(=C)C 67.11
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.11 83.81 30.46 44.65 64.74 74.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H10(364) C6H10(364) C=C(C)C=CC 82.14
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.58 104.45 35.99 52.28 76.77 89.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(RCCJ)
C7H12(365) C7H12(365) [CH2]CC([CH2])C(=C)C 96.17
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.92 108.32 34.88 50.44 75.40 87.88
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC)
C7H12(366) C7H12(366) [CH2]C[CH]CC(=C)C 96.17
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.73 98.32 34.82 51.68 76.86 88.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H12(367) C7H12(367) C=CCCC(=C)C 96.17
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.41 91.72 32.77 51.13 76.95 89.37
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) +
group(Cds-CdsHH) + other(R) + ring(Cyclopropane)
C7H12(368) C7H12(368) C=C(C)CC1CC1 96.17
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.95 97.63 35.31 50.41 73.00 84.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C7H11(369) C7H11(369) [CH2]C(C=C)C(=C)C 95.16
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.19 95.75 33.96 50.36 73.84 84.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H11(370) C7H11(370) C=C[CH]CC(=C)C 95.16
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.93 105.48 35.19 51.27 76.19 88.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cs_S)
C7H12(371) C7H12(371) [CH2]C([CH]C)C(=C)C 96.17
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.27 110.03 33.77 48.92 74.76 87.80
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC)
C7H12(372) C7H12(372) C=C(C)C[CH][CH]C 96.17
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.95 93.91 35.92 52.21 76.91 88.61
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H12(373) C7H12(373) C=CC(C)C(=C)C 96.17
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.93 105.18 35.02 51.23 76.27 87.85
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(RCCJ)
C7H12(374) C7H12(374) [CH2][CH]C(C)C(=C)C 96.17
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.09 97.50 34.57 51.14 76.50 88.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H12(375) C7H12(375) C=C(C)CC=CC 96.17
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.52 91.62 31.25 45.99 67.97 79.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl)
C6H11(376) C6H11(376) [CH2]C(C)C(=C)C 83.15
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.86 95.71 30.47 44.36 67.22 78.63
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)
C6H11(377) C6H11(377) C=C(C)C[CH]C 83.15
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.48 87.90 31.84 47.83 71.78 83.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R)
C6H12(378) C6H12(378) C=C(C)C(C)C 84.16
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.98 83.86 31.15 44.17 61.74 70.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H9(379) C6H9(379) [CH]=C(C)C(=C)C 81.14
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.01 85.62 30.12 42.72 61.02 69.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H9(380) C6H9(380) C=C(C)C=[C]C 81.14
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.88 81.10 31.34 45.52 65.18 74.94
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H10(381) C6H10(381) C=C(C)C(=C)C 82.14
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.64 64.78 11.98 19.06 30.35 36.01
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + ring(Cyclopropane) +
radical(cyclopropane)
C3H5(382) C3H5(382) [CH]1CC1 41.07
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.49 80.04 21.89 31.57 46.65 56.24
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) + radical(Isobutyl)
C4H8(383) C4H8(383) [CH2]C([CH2])C 56.11
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.36 89.46 27.35 39.81 59.00 70.46
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Isobutyl) + radical(Isobutyl)
C5H10(384) C5H10(384) [CH2]C([CH2])CC 70.13
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.15 93.26 26.41 38.17 58.29 68.61
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(RCCJC)
C5H10(385) C5H10(385) [CH2][CH]CCC 70.13
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.96 86.44 25.25 37.26 55.52 64.27
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ)
C5H9(386) C5H9(386) [CH2]CCC=C 69.12
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.15 96.68 25.53 36.30 54.56 63.89
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(RCCJC) + radical(RCCJ)
C5H9(387) C5H9(387) [CH2][CH]CC[CH2] 69.12
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
110.36 92.88 26.58 37.92 55.29 65.80
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(Isobutyl) + radical(Isobutyl) + radical(RCCJ)
C5H9(388) C5H9(388) [CH2]CC([CH2])[CH2] 69.12
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.31 77.93 22.05 36.06 56.29 67.02
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsHHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)
C5H9(389) C5H9(389) [CH2]C1CCC1 69.12
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.43 98.88 32.82 48.04 71.39 84.67
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) +
radical(Isobutyl)
C6H12(390) C6H12(390) [CH2]C([CH2])CCC 84.16
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.22 102.68 31.80 46.42 70.68 82.80
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJ)
C6H12(391) C6H12(391) [CH2][CH]CCCC 84.16
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.96 87.78 24.58 35.59 51.69 61.59
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Isobutyl)
C5H8(392) C5H8(392) [CH2]C([CH2])C=C 68.12
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.30 91.57 23.66 33.85 51.08 59.62
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJC) + radical(RCCJ)
C5H8(393) C5H8(393) [CH2][CH]CC=C 68.12
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.41 79.98 23.24 34.89 51.84 60.00
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C5H8(394) C5H8(394) C=CCC=C 68.12
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
84.51 82.75 23.05 33.55 48.38 55.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P)
C5H7(395) C5H7(395) [CH]=CCC=C 67.11
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
149.40 92.96 23.37 32.57 47.55 55.07
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJC) + radical(RCCJ) + radical(Cds_P)
C5H7(396) C5H7(396) [CH]=CC[CH][CH2] 67.11
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
150.06 89.17 24.39 34.25 48.23 57.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Isobutyl) + radical(Isobutyl)
C5H7(397) C5H7(397) [CH]=CC([CH2])[CH2] 67.11
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.09 96.36 29.79 43.29 63.71 75.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) +
radical(Isobutyl)
C6H10(398) C6H10(398) [CH2]C([CH2])C=CC 82.14
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.43 100.16 28.79 41.63 63.02 73.67
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC)
C6H10(399) C6H10(399) [CH2][CH]CC=CC 82.14
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.65 106.32 35.34 51.94 76.62 89.15
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Isobutyl)
C7H12(400) C7H12(400) [CH2]CC([CH2])CC=C 96.17
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.44 110.18 34.24 49.99 75.53 87.79
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC)
C7H12(401) C7H12(401) [CH2]C[CH]CCC=C 96.17
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.65 106.62 35.51 52.01 76.47 90.01
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Isobutyl)
C7H12(402) C7H12(402) [CH2]C([CH2])CCC=C 96.17
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.44 110.41 34.48 50.39 75.80 88.06
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJ)
C7H12(403) C7H12(403) [CH2][CH]CCCC=C 96.17
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
145.64 120.42 34.18 49.10 74.54 87.22
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJCC) + radical(RCCJ) + radical(RCCJ) + radical(RCCJC)
C7H12(404) C7H12(404) [CH2][CH]CC[CH]C[CH2] 96.17
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
146.85 116.62 35.71 50.64 75.24 89.35
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) +
radical(RCCJCC) + radical(Isobutyl) + radical(RCCJ)
C7H12(405) C7H12(405) [CH2]C[CH]CC([CH2])[CH2] 96.17
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
147.65 116.55 35.64 51.05 75.50 88.79
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ) +
radical(RCCJ) + radical(Isobutyl)
C7H12(406) C7H12(406) [CH2][CH]CC([CH2])C[CH2] 96.17
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
148.86 112.75 36.65 52.63 76.34 90.70
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) +
radical(Isobutyl) + radical(Isobutyl) + radical(RCCJ)
C7H12(407) C7H12(407) [CH2]CC([CH2])C([CH2])[CH2] 96.17
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.25 98.80 34.19 51.36 76.72 88.48
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R)
C7H12(408) C7H12(408) C=CCCCC=C 96.17
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.20 97.51 31.94 50.71 77.41 91.07
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(RCCJ)
C7H12(409) C7H12(409) [CH2]CC1CC([CH2])C1 96.17
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.20 97.51 31.94 50.71 77.41 91.07
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(RCCJ)
C7H12(410) C7H12(410) [CH2]CC1CCC1[CH2] 96.17
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
86.53 100.01 33.48 51.44 76.67 90.83
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclopropane) + radical(Isobutyl) + radical(Isobutyl)
C7H12(411) C7H12(411) [CH2]C([CH2])CC1CC1 96.17
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
86.12 103.81 32.53 49.75 76.03 88.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclopropane) + radical(RCCJC) + radical(RCCJ)
C7H12(412) C7H12(412) [CH2][CH]CCC1CC1 96.17
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.93 93.58 32.14 50.80 76.85 89.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-
CdsHH) + other(R) + ring(Cyclopropane)
C7H12(413) C7H12(413) C=CCCC1CC1 96.17
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.26 101.21 33.32 49.63 72.93 84.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C7H11(414) C7H11(414) [CH2]C(C=C)CC=C 95.16
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.41 97.59 33.35 50.03 73.77 84.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H11(415) C7H11(415) C=C[CH]CCC=C 95.16
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
113.60 107.83 33.70 49.02 72.93 84.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC) + radical(Allyl_P)
C7H11(416) C7H11(416) [CH2][CH]CC[CH]C=C 95.16
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
114.01 104.03 34.67 50.69 73.55 86.31
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Allyl_P) +
radical(Isobutyl)
C7H11(417) C7H11(417) [CH2]C([CH2])C[CH]C=C 95.16
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
127.45 111.45 33.67 48.62 72.08 84.48
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(RCCJC) + radical(RCCJ)
C7H11(418) C7H11(418) [CH2][CH]CC([CH2])C=C 95.16
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
128.66 107.65 34.65 50.30 72.74 86.48
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Isobutyl)
C7H11(419) C7H11(419) [CH2]C([CH2])C([CH2])C=C 95.16
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.80 86.04 29.07 47.65 74.14 87.53
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R)
+ group(Cds-CdsCsH) + other(R) + ring(Cyclohexene) + radical(Isobutyl)
C7H11(420) C7H11(420) [CH2]C1CC=CCC1 95.16
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.61 92.40 29.94 48.38 73.81 86.86
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group
(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)
C7H11(421) C7H11(421) [CH2]C1CC(C=C)C1 95.16
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.61 92.40 29.94 48.38 73.81 86.86
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs
-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) +
other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group
(Cds-CdsHH) + other(R) + ring(Cyclobutane) + radical(Isobutyl)
C7H11(422) C7H11(422) [CH2]C1CCC1C=C 95.16
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.00 107.34 34.65 50.85 76.17 88.60
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(Isobutyl)
C7H12(423) C7H12(423) [CH2]C([CH]C)CC=C 96.17
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.79 111.90 33.29 48.57 74.64 87.81
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC)
C7H12(424) C7H12(424) C=CCC[CH][CH]C 96.17
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.66 103.93 35.24 52.13 76.53 90.30
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Isobutyl)
C7H12(425) C7H12(425) [CH2]C([CH2])C(C)C=C 96.17
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.45 107.73 34.33 50.42 75.95 88.37
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJC) + radical(RCCJ)
C7H12(426) C7H12(426) [CH2][CH]CC(C)C=C 96.17
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.99 122.13 33.26 47.71 73.61 87.22
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJC) + radical(RCCJC) + radical(RCCJ) + radical(RCCJCC)
C7H12(427) C7H12(427) [CH2][CH]CC[CH][CH]C 96.17
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.20 118.33 34.83 49.09 74.51 89.28
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) +
radical(Isobutyl) + radical(RCCJCC) + radical(RCCJC)
C7H12(428) C7H12(428) [CH2]C([CH2])C[CH][CH]C 96.17
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
145.00 117.57 34.93 50.00 74.94 88.27
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(RCCJC) +
radical(Isobutyl) + radical(Cs_S)
C7H12(429) C7H12(429) [CH2][CH]CC([CH2])[CH]C 96.17
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
146.21 113.77 35.89 51.54 75.86 90.08
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Cs_S) + radical(Isobutyl)
+ radical(Isobutyl) + radical(Isobutyl)
C7H12(430) C7H12(430) [CH2]C([CH2])C([CH2])[CH]C 96.17
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.26 97.50 33.91 51.47 76.74 88.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C7H12(431) C7H12(431) C=CCC(C)C=C 96.17
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.55 98.53 31.17 49.65 76.89 90.48
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(Cs_S)
C7H12(432) C7H12(432) [CH2]C1CC([CH]C)C1 96.17
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.55 98.53 31.17 49.65 76.89 90.48
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(Cs_S)
C7H12(433) C7H12(433) [CH2]C1CCC1[CH]C 96.17
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.00 107.04 34.43 50.83 76.26 87.70
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cs_S)
C7H12(434) C7H12(434) [CH2][CH]C(C)CC=C 96.17
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.91 105.78 35.31 51.41 76.28 89.71
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl)
C7H12(435) C7H12(435) [CH2]C([CH2])CC=CC 96.17
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.50 109.58 34.17 49.89 75.42 87.82
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC)
C7H12(436) C7H12(436) [CH2][CH]CCC=CC 96.17
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
145.00 117.27 34.67 50.02 74.95 87.42
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Cs_S) +
radical(RCCJC) + radical(RCCJ)
C7H12(437) C7H12(437) [CH2][CH]CC(C)[CH][CH2] 96.17
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
146.21 113.47 35.69 51.51 75.94 89.24
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) + radical(Isobutyl)
+ radical(Cs_S) + radical(Isobutyl)
C7H12(438) C7H12(438) [CH2][CH]C(C)C([CH2])[CH2] 96.17
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.96 95.12 31.86 50.83 77.44 92.19
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(Isobutyl)
C7H12(439) C7H12(439) [CH2]C1CC(C)C1[CH2] 96.17
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.96 95.12 31.86 50.83 77.44 92.19
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) +
other(R) + ring(Cyclobutane) + radical(Isobutyl) + radical(Isobutyl)
C7H12(440) C7H12(440) [CH2]C1CC([CH2])C1C 96.17
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.79 93.48 30.63 45.62 67.88 79.61
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl)
C6H11(441) C6H11(441) [CH2]C(C)CC=C 83.15
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.38 97.58 29.91 43.97 67.21 78.48
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC)
C6H11(442) C6H11(442) C=CCC[CH]C 83.15
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.57 107.81 29.96 43.13 66.08 78.06
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(RCCJC) + radical(RCCJC)
C6H11(443) C6H11(443) [CH2][CH]CC[CH]C 83.15
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.78 104.01 31.18 44.66 66.89 80.01
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) +
radical(Isobutyl) + radical(RCCJC)
C6H11(444) C6H11(444) [CH2]C([CH2])C[CH]C 83.15
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.78 103.71 30.96 44.63 66.98 79.15
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJC)
+ radical(RCCJ)
C6H11(445) C6H11(445) [CH2][CH]CC([CH2])C 83.15
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.99 99.91 31.96 46.29 67.69 81.14
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) +
radical(Isobutyl) + radical(Isobutyl)
C6H11(446) C6H11(446) [CH2]C([CH2])C([CH2])C 83.15
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.14 84.67 27.25 44.37 68.75 81.51
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) +
radical(Isobutyl)
C6H11(447) C6H11(447) [CH2]C1CC(C)C1 83.15
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.99 96.20 32.55 48.11 71.47 84.95
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) +
radical(Isobutyl)
C6H12(448) C6H12(448) [CH2]C([CH2])C(C)C 84.16
449.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.78 100.00 31.64 46.44 70.83 83.09
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJC) + radical(RCCJ)
C6H12(449) C6H12(449) [CH2][CH]CC(C)C 84.16
450.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.21 89.76 31.22 47.46 71.69 83.42
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H12(450) C6H12(450) C=CCC(C)C 84.16
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.06 90.31 29.15 42.11 60.93 69.73
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P)
C6H9(451) C6H9(451) [CH]=C(C)CC=C 81.14
452.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.44 91.76 28.12 40.67 60.18 69.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H9(452) C6H9(452) C=CCC=[C]C 81.14
453.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
139.33 101.97 28.43 39.76 59.06 68.87
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC)
+ radical(Cds_S)
C6H9(453) C6H9(453) [CH2][CH]CC=[C]C 81.14
454.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
139.99 98.17 29.42 41.38 59.92 70.76
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) +
radical(Isobutyl) + radical(Cds_S)
C6H9(454) C6H9(454) [CH2]C([CH2])C=[C]C 81.14
455.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.95 100.52 29.48 41.22 59.85 69.45
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) +
radical(RCCJ) + radical(RCCJC)
C6H9(455) C6H9(455) [CH]=C(C)C[CH][CH2] 81.14
456.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.61 96.72 30.47 42.83 60.68 71.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Isobutyl) + radical(Isobutyl)
C6H9(456) C6H9(456) [CH]=C(C)C([CH2])[CH2] 81.14
457.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.51 95.33 30.66 44.16 64.15 75.87
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Isobutyl)
C6H10(457) C6H10(457) [CH2]C([CH2])C(=C)C 82.14
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.85 99.13 29.60 42.51 63.48 73.88
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(RCCJC)
C6H10(458) C6H10(458) [CH2][CH]CC(=C)C 82.14
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.96 88.92 29.33 43.45 64.36 74.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R)
C6H10(459) C6H10(459) C=CCC(=C)C 82.14
460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.78 97.20 30.04 43.78 64.08 75.80
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) +
radical(Isobutyl)
C6H10(460) C6H10(460) [CH2]C([CH2])CC=C 82.14
461.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.37 100.99 29.09 42.12 63.42 73.91
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(RCCJC)
C6H10(461) C6H10(461) [CH2][CH]CCC=C 82.14
462.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
150.57 109.85 29.05 41.25 62.40 73.33
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
radical(RCCJ) + radical(RCCJ) + radical(RCCJC) + radical(RCCJC)
C6H10(462) C6H10(462) [CH2][CH]CC[CH][CH2] 82.14
463.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
151.78 107.43 30.42 42.82 63.15 75.39
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(Isobutyl) + radical(RCCJ)
+ radical(Isobutyl) + radical(RCCJC)
C6H10(463) C6H10(463) [CH2][CH]CC([CH2])[CH2] 82.14
464.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
152.99 102.25 31.44 44.30 64.05 77.25
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsCsR)CsCsR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + radical(Isobutyl) +
radical(Isobutyl) + radical(Isobutyl) + radical(Isobutyl)
C6H10(464) C6H10(464) [CH2]C([CH2])C([CH2])[CH2] 82.14
465.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.13 87.01 26.66 42.53 64.98 77.69
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) +
radical(Isobutyl) + radical(Isobutyl)
C6H10(465) C6H10(465) [CH2]C1CC([CH2])C1 82.14
466.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.13 87.01 26.66 42.53 64.98 77.69
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R)
+ group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + ring(Cyclobutane) +
radical(Isobutyl) + radical(Isobutyl)
C6H10(466) C6H10(466) [CH2]C1CCC1[CH2] 82.14
467.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.30 69.61 20.96 30.41 44.29 51.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P)
C4H7(467) C4H7(467) [CH2]C(=C)C 55.10
468.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.86 84.84 25.68 37.24 55.47 64.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S)
C5H9(468) C5H9(468) C=[C]CCC 69.12
469.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.54 79.41 26.06 38.70 56.73 65.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P)
C5H9(469) C5H9(469) [CH2]C(=C)CC 69.12
470.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.53 82.83 25.29 36.80 53.03 60.89
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(RCCJ)
C5H8(470) C5H8(470) [CH2]CC([CH2])=C 68.12
471.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
100.85 88.25 24.94 35.35 51.74 59.56
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(RCCJ)
C5H8(471) C5H8(471) [CH2]CC[C]=C 68.12
472.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.93 94.26 31.21 45.47 67.85 78.46
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H11(472) C6H11(472) C=[C]CCCC 83.15
473.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.61 88.83 31.53 46.93 69.13 79.77
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C6H11(473) C6H11(473) [CH2]C(=C)CCC 83.15
474.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.31 83.17 22.88 32.98 48.06 55.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S)
C5H7(474) C5H7(474) C=[C]CC=C 67.11
475.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.08 73.47 24.67 36.15 50.12 57.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Allyl_P)
C5H7(475) C5H7(475) [CH2]C(=C)C=C 67.11
476.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
113.17 74.86 24.48 34.81 46.66 52.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Allyl_P)
C5H6(476) C5H6(476) [CH]=CC([CH2])=C 66.10
477.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
141.40 84.56 22.70 31.63 44.62 50.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(Cds_P)
C5H6(477) C5H6(477) [CH]=CC[C]=C 66.10
478.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.44 91.76 28.12 40.67 60.18 69.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H9(478) C6H9(478) C=[C]CC=CC 81.14
479.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.21 82.06 29.88 43.86 62.15 71.18
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C6H9(479) C6H9(479) [CH2]C(=C)C=CC 81.14
480.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.15 101.99 33.90 49.43 72.97 83.75
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C7H11(480) C7H11(480) C=[C]CCCC=C 95.16
481.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.83 96.56 34.22 50.90 74.21 85.10
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H11(481) C7H11(481) [CH2]C(=C)CCC=C 95.16
482.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
113.02 106.57 34.32 49.54 73.03 84.34
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(RCCJCC) +
radical(RCCJ)
C7H11(482) C7H11(482) [CH2]C[CH]CC([CH2])=C 95.16
483.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
137.34 111.99 34.04 48.10 71.48 83.10
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJCC) + radical(RCCJ)
C7H11(483) C7H11(483) [CH2]C[CH]CC[C]=C 95.16
484.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
114.68 102.70 35.37 51.53 74.07 85.79
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(RCCJ) + radical(Allyl_P)
C7H11(484) C7H11(484) [CH2]CC([CH2])C([CH2])=C 95.16
485.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
138.55 108.13 34.93 50.09 72.74 84.38
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Cds_S)
C7H11(485) C7H11(485) [CH2]CC([CH2])C[C]=C 95.16
486.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.83 95.39 31.78 48.89 73.05 84.52
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-
CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_S)
C7H11(486) C7H11(486) C=[C]CCC1CC1 95.16
487.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.51 89.96 32.19 50.33 74.38 85.92
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) +
group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Allyl_P)
C7H11(487) C7H11(487) [CH2]C(=C)CC1CC1 95.16
488.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.28 94.00 33.37 49.57 71.23 81.34
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Allyl_P)
C7H10(488) C7H10(488) [CH2]C(=C)C[CH]C=C 94.15
489.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.30 99.40 33.00 48.11 70.05 79.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)
C7H10(489) C7H10(489) C=[C]CC[CH]C=C 94.15
490.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
95.04 95.88 34.79 49.52 70.57 81.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Allyl_P)
C7H10(490) C7H10(490) [CH2]C(=C)C([CH2])C=C 94.15
491.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
119.15 103.02 32.97 47.71 69.18 80.16
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) +
radical(Cds_S)
C7H10(491) C7H10(491) [CH2]C(C=C)C[C]=C 94.15
492.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.05 77.40 26.84 46.07 73.59 84.86
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH)
+ other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclohexane)
C7H10(492) C7H10(492) C=C1CC=CCC1 94.15
493.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.16 99.31 33.56 49.56 72.99 83.97
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C7H11(493) C7H11(493) C=[C]CC(C)C=C 95.16
494.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.05 92.16 35.43 51.32 74.46 85.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H11(494) C7H11(494) [CH2]C(=C)C(C)C=C 95.16
495.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
110.37 108.28 33.57 48.06 72.10 84.50
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC) +
radical(Allyl_P)
C7H11(495) C7H11(495) [CH2]C(=C)C[CH][CH]C 95.16
496.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
134.69 113.71 32.64 46.72 70.83 82.90
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJCC) + radical(RCCJC)
C7H11(496) C7H11(496) C=[C]CC[CH][CH]C 95.16
497.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
112.03 103.72 34.62 50.45 73.62 85.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(Cs_S) + radical(Isobutyl)
C7H11(497) C7H11(497) [CH2]C(=C)C([CH2])[CH]C 95.16
498.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.90 109.15 34.13 49.09 72.15 83.80
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(Cds_S) + radical(Isobutyl)
C7H11(498) C7H11(498) [CH2]C([CH]C)C[C]=C 95.16
499.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.21 101.16 33.59 48.94 72.58 83.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C7H11(499) C7H11(499) C=[C]CCC=CC 95.16
500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.19 95.75 33.96 50.36 73.84 84.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C7H11(500) C7H11(500) [CH2]C(=C)CC=CC 95.16
501.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
112.03 103.42 34.45 50.40 73.75 84.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(RCCJ) + radical(Allyl_P)
C7H11(501) C7H11(501) [CH2][CH]C(C)C([CH2])=C 95.16
502.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.90 108.85 33.92 49.04 72.28 82.95
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cs_S) + radical(Cds_S)
C7H11(502) C7H11(502) [CH2][CH]C(C)C[C]=C 95.16
503.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.95 93.96 29.99 43.48 64.76 75.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) +
radical(Allyl_P)
C6H10(503) C6H10(503) [CH2]C(=C)C[CH]C 82.14
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.27 99.39 29.36 42.17 63.28 73.72
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) +
radical(Cds_S)
C6H10(504) C6H10(504) C=[C]CC[CH]C 82.14
505.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.61 89.86 30.67 45.20 65.38 76.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(Isobutyl)
C6H10(505) C6H10(505) [CH2]C(=C)C([CH2])C 82.14
506.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.68 95.29 30.33 43.66 64.21 74.80
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) +
radical(Cds_S)
C6H10(506) C6H10(506) [CH2]C(C)C[C]=C 82.14
507.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.69 91.57 30.87 45.54 67.95 78.62
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H11(507) C6H11(507) C=[C]CC(C)C 83.15
508.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.62 86.15 31.26 47.04 69.18 80.05
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P)
C6H11(508) C6H11(508) [CH2]C(=C)C(C)C 83.15
509.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.10 83.87 29.52 41.95 58.36 66.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) +
radical(Cds_S)
C6H8(509) C6H8(509) [CH2]C(=C)C=[C]C 80.13
510.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
131.33 93.57 27.64 38.89 56.18 64.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S)
C6H8(510) C6H8(510) C=[C]CC=[C]C 80.13
511.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.07 82.11 30.56 43.39 59.13 66.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) +
radical(Allyl_P)
C6H8(511) C6H8(511) [CH]=C(C)C([CH2])=C 80.13
512.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.95 92.12 28.73 40.27 57.03 64.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)
C6H8(512) C6H8(512) [CH]=C(C)C[C]=C 80.13
513.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.86 90.73 29.01 41.54 60.60 69.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H9(513) C6H9(513) C=[C]CC(=C)C 81.14
514.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.98 80.72 30.75 44.73 62.59 71.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C6H9(514) C6H9(514) [CH2]C(=C)C(=C)C 81.14
515.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.08 92.57 28.37 41.21 60.55 69.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S)
C6H9(515) C6H9(515) C=[C]CCC=C 81.14
516.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.06 87.16 28.74 42.66 61.75 70.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P)
C6H9(516) C6H9(516) [CH2]C(=C)CC=C 81.14
517.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.95 97.38 29.12 41.64 61.00 70.42
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(RCCJC) + radical(Allyl_P)
C6H9(517) C6H9(517) [CH2][CH]CC([CH2])=C 81.14
518.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.27 102.80 28.73 40.29 59.40 69.17
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(RCCJ) + radical(RCCJC)
C6H9(518) C6H9(518) [CH2][CH]CC[C]=C 81.14
519.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
119.61 93.58 30.08 43.36 61.60 72.42
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(Allyl_P)
C6H9(519) C6H9(519) [CH2]C(=C)C([CH2])[CH2] 81.14
520.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.68 99.01 29.70 41.85 60.33 70.99
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) +
radical(Isobutyl) + radical(Cds_S)
C6H9(520) C6H9(520) [CH2]C([CH2])C[C]=C 81.14
521.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.07 77.59 30.17 43.93 60.03 68.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) +
radical(Allyl_P)
C6H8(521) C6H8(521) [CH2]C(=C)C([CH2])=C 80.13
522.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.95 88.97 28.39 40.75 57.98 66.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) +
radical(Cds_S)
C6H8(522) C6H8(522) [CH2]C(=C)C[C]=C 80.13
523.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
133.97 93.00 27.94 39.39 56.64 64.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S)
C6H8(523) C6H8(523) C=[C]CC[C]=C 80.13
524.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
122.96 61.28 12.24 17.04 23.73 27.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopropene)
+ radical(cyclopropenyl-vinyl)
C3H3(524) C3H3(524) [C]1=CC1 39.06
525.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
133.21 59.84 14.11 19.68 27.91 32.09
Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) +
other(R) + radical(CCdJ2_singlet)
C3H2(525) C3H2(525) [C]#C[CH2] 38.05
526.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
120.51 62.42 13.23 16.38 20.99 24.81
Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) +
other(R) + radical(C=C=CJ) + radical(C=C=CJ)
C3H2(526) C3H2(526) [CH]=C=[CH] 38.05
527.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
84.79 73.55 21.54 31.21 46.89 54.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(AllylJ2_triplet)
C4H6(527) C4H6(527) [CH]=C([CH2])C 54.09
528.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.55 69.58 19.49 27.61 39.75 46.99
Thermo group additivity estimation: group(Cs-CtCsHH) + gauche(Cs(CsRRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R)
C#CCC(528) C#CCC(528) C#CCC 54.09
529.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
115.88 76.81 20.02 27.67 39.61 45.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(Cds_P)
C4H6(529) C4H6(529) [CH]=[C]CC 54.09
530.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.03 83.35 26.64 39.50 59.32 69.00
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(AllylJ2_triplet)
C5H8(530) C5H8(530) [CH]=C([CH2])CC 68.12
531.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.01 82.25 24.83 35.92 52.52 60.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Allyl_P)
C5H8(531) C5H8(531) [CH2][C]=CCC 68.12
532.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.62 79.00 24.96 35.85 52.12 61.21
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R)
C5H8(532) C5H8(532) C#CCCC 68.12
533.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
110.95 86.23 25.48 35.91 51.99 59.64
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_S)
C5H8(533) C5H8(533) [CH]=[C]CCC 68.12
534.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.09 79.61 24.43 35.66 52.41 60.39
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R)
C5H8(534) C5H8(534) C=C=CCC 68.12
536.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
134.01 85.67 24.07 34.01 48.84 55.77
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Cds_S) + radical(Allyl_P)
C5H7(536) C5H7(536) [CH2][C]=CC[CH2] 67.11
537.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
129.03 86.76 25.88 37.59 55.64 64.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(AllylJ2_triplet) + radical(RCCJ)
C5H7(537) C5H7(537) [CH]=C([CH2])C[CH2] 67.11
538.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.09 83.02 23.66 33.76 48.72 55.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R) + radical(RCCJ)
C5H7(538) C5H7(538) [CH2]CC=C=C 67.11
539.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
159.95 89.64 24.65 34.08 48.18 54.97
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(Cds_P) + radical(RCCJ)
C5H7(539) C5H7(539) [CH]=[C]CC[CH2] 67.11
540.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.10 92.77 32.12 47.72 71.76 83.20
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(AllylJ2_triplet)
C6H10(540) C6H10(540) [CH]=C([CH2])CCC 82.14
541.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.08 91.67 30.31 44.14 64.97 74.64
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) +
radical(Cds_S)
C6H10(541) C6H10(541) [CH2][C]=CCCC 82.14
542.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.69 88.42 30.43 44.07 64.53 75.41
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R)
C6H10(542) C6H10(542) C#CCCCC 82.14
543.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.02 95.65 30.90 44.19 64.33 73.84
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) +
radical(Cds_S)
C6H10(543) C6H10(543) [CH]=[C]CCCC 82.14
544.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.16 89.03 29.91 43.89 64.84 74.59
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R)
C6H10(544) C6H10(544) C=C=CCCC 82.14
545.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.57 77.41 25.24 36.96 52.68 60.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(AllylJ2_triplet)
C5H6(545) C5H6(545) [CH]=C([CH2])C=C 66.10
546.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.80 76.53 22.66 32.74 46.65 54.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(C=CJC=C) + radical(C=CC=CCJ)
C5H6(546) C5H6(546) [CH2][C]=CC=C 66.10
547.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.84 75.94 22.05 31.43 44.77 51.42
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R)
C5H6(547) C5H6(547) C#CCC=C 66.10
548.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
141.40 84.56 22.70 31.63 44.62 50.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_S)
C5H6(548) C5H6(548) [CH]=[C]CC=C 66.10
549.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.28 73.98 23.03 33.12 45.77 52.06
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs)
+ other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cdd-CdsCds) + other(R)
C5H6(549) C5H6(549) C=C=CC=C 66.10
551.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
154.50 79.46 24.48 34.69 49.22 57.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(AllylJ2_triplet) + radical(C=CJC=C)
C5H5(551) C5H5(551) [CH]=CC=[C][CH2] 65.09
552.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
165.67 78.80 25.05 35.62 49.21 56.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(AllylJ2_triplet) + radical(Cds_P)
C5H5(552) C5H5(552) [CH]=CC(=[CH])[CH2] 65.09
553.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
119.38 75.37 22.84 31.78 42.31 47.54
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs)
+ other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cdd-CdsCds) + other(R) + radical(Cds_P)
C5H5(553) C5H5(553) [CH]=CC=C=C 65.09
554.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
200.50 85.95 22.49 30.32 41.12 46.15
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(Cds_P) + radical(Cds_P)
C5H5(554) C5H5(554) [CH]=[C]CC=[CH] 65.09
555.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.70 86.00 30.45 44.66 64.73 74.63
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(AllylJ2_triplet)
C6H8(555) C6H8(555) [CH]=C([CH2])C=CC 80.13
556.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
94.64 83.27 28.07 40.88 58.50 67.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) + radical(Allyl_S)
C6H8(556) C6H8(556) [CH2][C]=CC=CC 80.13
557.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.97 84.53 27.28 39.12 56.90 65.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)
C6H8(557) C6H8(557) C#CCC=CC 80.13
558.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
133.53 93.15 27.87 39.38 56.64 64.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)
C6H8(558) C6H8(558) [CH]=[C]CC=CC 80.13
559.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.41 82.57 28.24 40.82 57.82 66.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R)
C6H8(559) C6H8(559) C=C=CC=CC 80.13
560.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.31 102.29 34.28 48.60 69.55 81.41
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CtCsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) + radical(Isobutyl)
C7H10(560) C7H10(560) C#CCC([CH2])C[CH2] 94.15
561.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
120.10 106.15 33.28 46.69 68.32 80.08
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJCC) + radical(RCCJ)
C7H10(561) C7H10(561) C#CCC[CH]C[CH2] 94.15
562.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
100.32 100.50 34.81 51.69 76.84 88.54
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)
C7H10(562) C7H10(562) [CH]=C([CH2])CCC=C 94.15
563.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.30 99.40 33.00 48.11 70.05 79.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)
C7H10(563) C7H10(563) [CH2][C]=CCCC=C 94.15
564.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
170.50 109.41 33.12 46.84 68.58 79.39
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Allyl_P) + radical(RCCJCC)
+ radical(Cds_S)
C7H10(564) C7H10(564) [CH2][C]=CC[CH]C[CH2] 94.15
565.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
165.52 110.50 34.89 50.44 75.40 87.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJCC) +
radical(AllylJ2_triplet)
C7H10(565) C7H10(565) [CH]=C([CH2])C[CH]C[CH2] 94.15
566.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.16 105.54 34.14 48.74 69.90 80.66
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Isobutyl) + radical(RCCJ) + radical(Cds_S) + radical(Allyl_P)
C7H10(566) C7H10(566) [CH2][C]=CC([CH2])C[CH2] 94.15
567.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
167.18 106.64 35.99 52.28 76.77 89.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(AllylJ2_triplet) + radical(RCCJ)
C7H10(567) C7H10(567) [CH]=C([CH2])C([CH2])C[CH2] 94.15
568.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.91 96.15 33.12 48.04 69.61 80.75
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)
C7H10(568) C7H10(568) C#CCCCC=C 94.15
569.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
120.23 102.90 33.77 48.45 69.86 80.59
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cdd-CdsCds) + other(R) + radical(Isobutyl) + radical(RCCJ)
C7H10(569) C7H10(569) [CH2]CC([CH2])C=C=C 94.15
570.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
119.57 106.76 32.69 46.60 68.48 79.31
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) +
other(R) + radical(RCCJCC) + radical(RCCJ)
C7H10(570) C7H10(570) [CH2]C[CH]CC=C=C 94.15
571.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
131.24 103.38 33.60 48.16 69.42 79.17
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)
C7H10(571) C7H10(571) [CH]=[C]CCCC=C 94.15
572.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
196.44 113.38 33.78 46.77 68.05 78.53
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(Cds_S) + radical(RCCJ) +
radical(Cds_P)
C7H10(572) C7H10(572) [CH]=[C]CC[CH]C[CH2] 94.15
573.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
197.65 109.52 34.73 48.81 69.17 79.90
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(RCCJ) + radical(Isobutyl) + radical(Cds_S)
C7H10(573) C7H10(573) [CH]=[C]CC([CH2])C[CH2] 94.15
574.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.38 96.76 32.60 47.86 69.92 79.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)
C7H10(574) C7H10(574) C=C=CCCC=C 94.15
575.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.00 93.90 32.76 51.14 76.94 89.37
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsCs) + other(R) +
group(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(AllylJ2_triplet)
C7H10(575) C7H10(575) [CH]=C([CH2])CC1CC1 94.15
576.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
110.98 92.80 30.95 47.56 70.13 80.82
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)HHH) + other(R) + group(Cds-CdsCsH) + other(R) +
group(Cds-CdsCsH) + other(R) + ring(Cyclopropane) + radical(Allyl_P) +
radical(Cds_S)
C7H10(576) C7H10(576) [CH2][C]=CCC1CC1 94.15
577.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.59 89.55 31.08 47.48 69.78 81.58
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CtCsHH) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + ring(Cyclopropane)
C7H10(577) C7H10(577) C#CCCC1CC1 94.15
578.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.92 96.78 31.59 47.55 69.59 80.00
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-
CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P) + radical(Cds_S)
C7H10(578) C7H10(578) [CH]=[C]CCC1CC1 94.15
579.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.06 90.16 30.55 47.30 70.04 80.76
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + group
(Cdd-CdsCds) + other(R) + ring(Cyclopropane)
C7H10(579) C7H10(579) C=C=CCC1CC1 94.15
580.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.92 97.18 32.26 46.33 65.85 77.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) +
radical(Isobutyl)
C7H9(580) C7H9(580) C#CCC([CH2])C=C 93.15
581.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.07 93.56 32.28 46.72 66.67 77.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(Allyl_P)
C7H9(581) C7H9(581) C#CCC[CH]C=C 93.15
582.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
138.76 96.84 32.14 46.78 67.02 76.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S) +
radical(Allyl_P)
C7H9(582) C7H9(582) [CH2][C]=CC[CH]C=C 93.15
583.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
133.78 97.93 33.96 50.36 73.83 84.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(Allyl_P)
C7H9(583) C7H9(583) [CH]=C([CH2])C[CH]C=C 93.15
584.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
152.52 98.72 33.50 46.85 66.14 76.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S) +
radical(Isobutyl)
C7H9(584) C7H9(584) [CH2][C]=CC([CH2])C=C 93.15
585.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
147.54 99.81 35.31 50.40 73.00 84.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) + radical(Isobutyl)
C7H9(585) C7H9(585) [CH]=C([CH2])C([CH2])C=C 93.15
586.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.55 73.59 25.31 43.98 70.43 81.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH)
+ other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclohexane) + radical(Allyl_S)
C7H9(586) C7H9(586) [CH2]C1=CCC=CC1 93.15
587.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.60 96.07 33.10 46.57 66.09 76.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) +
radical(Isobutyl)
C7H9(587) C7H9(587) [CH2]C(C=C)C=C=C 93.15
588.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.84 94.19 31.74 46.53 66.91 76.18
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) +
radical(Allyl_P)
C7H9(588) C7H9(588) C=C=CC[CH]C=C 93.15
589.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
164.40 100.79 32.81 46.78 66.57 75.46
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S) + radical(Cds_P)
C7H9(589) C7H9(589) [CH]=[C]CC[CH]C=C 93.15
590.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
178.25 104.41 32.78 46.37 65.73 75.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) +
radical(Cds_P) + radical(Cds_S)
C7H9(590) C7H9(590) [CH]=[C]CC([CH2])C=C 93.15
591.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.15 80.17 26.65 44.73 70.13 80.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH)
+ other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclohexane) + radical(Cds_P)
C7H9(591) C7H9(591) [CH]=C1CC=CCC1 93.15
592.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
118.66 103.31 33.49 47.60 68.95 80.84
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CtCsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Isobutyl) + radical(Cs_S)
C7H10(592) C7H10(592) C#CCC([CH2])[CH]C 94.15
593.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.45 107.87 32.43 45.14 67.59 80.04
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJC) + radical(RCCJCC)
C7H10(593) C7H10(593) C#CCC[CH][CH]C 94.15
594.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.54 96.10 35.92 52.21 76.91 88.61
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)
C7H10(594) C7H10(594) [CH]=C([CH2])C(C)C=C 94.15
595.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.52 95.00 34.07 48.67 70.02 80.07
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Allyl_P)
C7H10(595) C7H10(595) [CH2][C]=CC(C)C=C 94.15
596.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
167.85 111.12 32.28 45.25 67.87 79.32
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(Cds_S) + radical(RCCJC)
+ radical(Allyl_P)
C7H10(596) C7H10(596) [CH2][C]=CC[CH][CH]C 94.15
597.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
162.87 112.22 33.76 48.92 74.77 87.79
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJC) +
radical(AllylJ2_triplet)
C7H10(597) C7H10(597) [CH]=C([CH2])C[CH][CH]C 94.15
598.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
168.51 106.56 33.33 47.74 69.31 80.08
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Isobutyl) + radical(Cs_S) + radical(Cds_S) + radical(Allyl_P)
C7H10(598) C7H10(598) [CH2][C]=CC([CH2])[CH]C 94.15
599.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
164.53 107.66 35.19 51.27 76.19 88.63
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cs_S) + radical(AllylJ2_triplet)
C7H10(599) C7H10(599) [CH]=C([CH2])C([CH2])[CH]C 94.15
600.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.92 93.47 32.84 48.16 69.65 81.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)
C7H10(600) C7H10(600) C#CCC(C)C=C 94.15
601.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.58 103.92 32.97 47.44 69.27 80.02
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cdd-CdsCds) + other(R) + radical(Cs_S) + radical(Isobutyl)
C7H10(601) C7H10(601) [CH2]C([CH]C)C=C=C 94.15
602.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.92 108.48 31.50 45.06 67.91 79.17
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) +
other(R) + radical(RCCJC) + radical(RCCJCC)
C7H10(602) C7H10(602) C=C=CC[CH][CH]C 94.15
603.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
129.25 100.70 33.43 48.18 69.61 79.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)
C7H10(603) C7H10(603) [CH]=[C]CC(C)C=C 94.15
604.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
193.79 115.10 32.93 45.23 67.32 78.49
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJCC) + radical(Cds_P)
+ radical(Cds_S)
C7H10(604) C7H10(604) [CH]=[C]CC[CH][CH]C 94.15
605.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
195.00 110.54 33.95 47.80 68.57 79.35
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Cds_P) + radical(Cds_S) + radical(Cs_S)
C7H10(605) C7H10(605) [CH]=[C]CC([CH2])[CH]C 94.15
606.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.60 92.36 33.70 48.38 69.99 80.00
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)
C7H10(606) C7H10(606) C=C=CC(C)C=C 94.15
607.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
118.66 103.01 33.28 47.57 69.04 79.99
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CtCsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cs_S) + radical(RCCJ)
C7H10(607) C7H10(607) C#CCC(C)[CH][CH2] 94.15
608.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.68 99.69 34.56 51.14 76.49 88.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)
C7H10(608) C7H10(608) [CH]=C([CH2])CC=CC 94.15
609.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.66 98.59 32.79 47.56 69.67 79.71
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Allyl_P) + radical(Cds_S)
C7H10(609) C7H10(609) [CH2][C]=CCC=CC 94.15
610.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
168.51 106.26 33.14 47.69 69.41 79.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
radical(Cs_S) + radical(Allyl_P) + radical(Cds_S) + radical(RCCJ)
C7H10(610) C7H10(610) [CH2][C]=CC(C)[CH][CH2] 94.15
611.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
164.53 107.36 35.02 51.23 76.27 87.84
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(AllylJ2_triplet) + radical(Cs_S) + radical(RCCJ)
C7H10(611) C7H10(611) [CH]=C([CH2])C(C)[CH][CH2] 94.15
612.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.97 95.32 32.91 47.46 69.38 80.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R)
C7H10(612) C7H10(612) C#CCCC=CC 94.15
613.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.58 103.62 32.79 47.40 69.36 79.21
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cdd-CdsCds) + other(R) + radical(Cs_S) + radical(RCCJ)
C7H10(613) C7H10(613) [CH2][CH]C(C)C=C=C 94.15
614.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
128.30 102.55 33.31 47.67 69.01 78.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)
C7H10(614) C7H10(614) [CH]=[C]CCC=CC 94.15
615.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
195.00 110.24 33.72 47.78 68.63 78.50
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cs_S) + radical(Cds_P) + radical(RCCJ) + radical(Cds_S)
C7H10(615) C7H10(615) [CH]=[C]CC(C)[CH][CH2] 94.15
616.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.74 95.95 32.35 47.31 69.57 79.60
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R)
C7H10(616) C7H10(616) C=C=CCC=CC 94.15
617.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.45 89.45 29.56 42.32 60.80 71.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH)
+ other(R) + radical(Isobutyl)
C6H9(617) C6H9(617) C#CCC([CH2])C 81.14
618.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.04 93.55 28.77 40.73 59.98 70.77
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(RCCJC)
C6H9(618) C6H9(618) C#CCC[CH]C 81.14
619.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
126.43 96.80 28.59 40.82 60.38 69.99
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJC) +
radical(Allyl_P) + radical(Cds_S)
C6H9(619) C6H9(619) [CH2][C]=CC[CH]C 81.14
620.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.45 97.90 30.47 44.36 67.23 78.62
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(AllylJ2_triplet) + radical(RCCJC)
C6H9(620) C6H9(620) [CH]=C([CH2])C[CH]C 81.14
621.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
127.09 92.70 29.43 42.42 61.15 71.13
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Allyl_P) + radical(Isobutyl)
C6H9(621) C6H9(621) [CH2][C]=CC([CH2])C 81.14
622.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
123.11 93.80 31.25 46.00 67.95 79.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(AllylJ2_triplet) + radical(Isobutyl)
C6H9(622) C6H9(622) [CH]=C([CH2])C([CH2])C 81.14
623.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.17 90.06 29.04 42.16 61.04 71.08
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cdd-CdsCds) + other(R) + radical(Isobutyl)
C6H9(623) C6H9(623) [CH2]C(C)C=C=C 81.14
624.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.51 94.16 28.24 40.53 60.33 69.97
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R) + radical(RCCJC)
C6H9(624) C6H9(624) C=C=CC[CH]C 81.14
625.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
152.37 100.78 29.31 40.85 59.65 69.30
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(RCCJC) + radical(Cds_P)
C6H9(625) C6H9(625) [CH]=[C]CC[CH]C 81.14
626.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
152.78 96.68 30.07 42.38 60.63 70.29
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Cds_P) + radical(Isobutyl)
C6H9(626) C6H9(626) [CH]=[C]CC([CH2])C 81.14
627.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.11 90.08 31.84 47.84 71.77 83.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(AllylJ2_triplet)
C6H10(627) C6H10(627) [CH]=C([CH2])C(C)C 82.14
628.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.09 88.99 30.02 44.26 64.96 74.94
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Allyl_P)
C6H10(628) C6H10(628) [CH2][C]=CC(C)C 82.14
629.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.45 85.73 30.15 44.15 64.59 75.70
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH)
+ other(R)
C6H10(629) C6H10(629) C#CCC(C)C 82.14
630.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.78 92.96 30.72 44.19 64.52 74.12
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Cds_P)
C6H10(630) C6H10(630) [CH]=[C]CC(C)C 82.14
631.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.17 86.34 29.62 44.00 64.86 74.89
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cdd-CdsCds) + other(R)
C6H10(631) C6H10(631) C=C=CC(C)C 82.14
632.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.49 84.89 27.93 38.69 53.79 61.17
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)
C6H7(632) C6H7(632) [CH]=C(C)CC#C 79.12
633.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
114.87 86.34 26.85 37.32 52.92 60.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S)
C6H7(633) C6H7(633) C#CCC=[C]C 79.12
634.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
152.03 88.03 27.06 38.01 54.18 62.26
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S) +
radical(C=CC=CCJ)
C6H7(634) C6H7(634) [CH2][C]=CC=[C]C 79.12
635.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
155.60 87.81 30.12 42.72 61.02 69.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(AllylJ2_triplet)
C6H7(635) C6H7(635) [CH]=C([CH2])C=[C]C 79.12
636.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
146.05 87.02 30.59 43.23 61.77 71.42
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) +
radical(AllylJ2_triplet)
C6H7(636) C6H7(636) [CH]=C(C)C=[C][CH2] 79.12
637.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
157.57 86.05 31.15 44.18 61.72 70.42
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) +
radical(Cds_P)
C6H7(637) C6H7(637) [CH]=C([CH2])C(=[CH])C 79.12
638.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
111.28 82.62 28.93 40.35 54.81 61.81
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R) + radical(Cds_P)
C6H7(638) C6H7(638) [CH]=C(C)C=C=C 79.12
639.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.31 84.38 27.90 38.89 54.10 61.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R) + radical(Cds_S)
C6H7(639) C6H7(639) C=C=CC=[C]C 79.12
640.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
190.43 94.96 27.49 37.58 52.61 59.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)
+ radical(Cds_S)
C6H7(640) C6H7(640) [CH]=[C]CC=[C]C 79.12
641.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
192.05 93.51 28.54 38.99 53.45 60.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
+ radical(Cds_S)
C6H7(641) C6H7(641) [CH]=[C]CC(=[CH])C 79.12
642.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.47 84.66 31.33 45.53 65.17 74.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)
C6H8(642) C6H8(642) [CH]=C([CH2])C(=C)C 80.13
643.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.35 84.09 28.75 41.32 59.11 68.99
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) +
radical(C=CC=CCJ)
C6H8(643) C6H8(643) [CH2][C]=CC(=C)C 80.13
644.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.39 83.50 28.19 39.96 57.37 65.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)
C6H8(644) C6H8(644) C#CCC(=C)C 80.13
645.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.95 92.12 28.73 40.27 57.03 64.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)
C6H8(645) C6H8(645) [CH]=[C]CC(=C)C 80.13
646.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.18 81.23 29.12 41.69 58.26 66.34
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R)
C6H8(646) C6H8(646) C=C=CC(=C)C 80.13
647.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
125.44 93.17 29.03 40.36 57.14 68.01
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH)
+ other(R) + radical(Isobutyl) + radical(Isobutyl)
C6H8(647) C6H8(647) C#CCC([CH2])[CH2] 80.13
648.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
125.03 96.96 28.00 38.84 56.24 66.13
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(RCCJC) + radical(RCCJ)
C6H8(648) C6H8(648) C#CCC[CH][CH2] 80.13
649.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.55 91.10 29.33 43.46 64.34 74.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet)
C6H8(649) C6H8(649) [CH]=C([CH2])CC=C 80.13
650.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
110.53 90.00 27.51 39.88 57.54 65.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) +
radical(Cds_S)
C6H8(650) C6H8(650) [CH2][C]=CCC=C 80.13
651.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
175.43 100.22 27.83 38.99 56.52 65.40
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(RCCJC) + radical(RCCJ) + radical(Allyl_P)
C6H8(651) C6H8(651) [CH2][C]=CC[CH][CH2] 80.13
652.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
170.45 101.31 29.61 42.52 63.47 73.87
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(AllylJ2_triplet) + radical(RCCJC) + radical(RCCJ)
C6H8(652) C6H8(652) [CH]=C([CH2])C[CH][CH2] 80.13
653.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
176.09 96.42 28.90 40.50 57.49 67.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Isobutyl) + radical(Isobutyl) + radical(Allyl_P)
C6H8(653) C6H8(653) [CH2][C]=CC([CH2])[CH2] 80.13
654.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
172.11 97.52 30.66 44.17 64.15 75.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(Isobutyl) + radical(AllylJ2_triplet)
C6H8(654) C6H8(654) [CH]=C([CH2])C([CH2])[CH2] 80.13
655.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.84 86.73 27.65 39.82 57.20 66.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)
C6H8(655) C6H8(655) C#CCCC=C 80.13
656.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
125.16 93.78 28.45 40.33 57.24 67.27
Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cdd-CdsCds) + other(R) + radical(Isobutyl) + radical(Isobutyl)
C6H8(656) C6H8(656) [CH2]C([CH2])C=C=C 80.13
657.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
124.50 97.57 27.41 38.70 56.52 65.28
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R) + radical(RCCJ) + radical(RCCJC)
C6H8(657) C6H8(657) [CH2][CH]CC=C=C 80.13
658.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.17 93.96 28.18 39.88 57.08 64.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)
C6H8(658) C6H8(658) [CH]=[C]CCC=C 80.13
659.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
201.37 104.19 28.51 38.93 55.97 64.58
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Cds_P) + radical(RCCJC) + radical(Cds_S)
C6H8(659) C6H8(659) [CH]=[C]CC[CH][CH2] 80.13
660.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
201.78 100.40 29.49 40.54 56.80 66.49
Thermo group additivity estimation: group(Cs-CsCsCsH) + gauche(Cs(CsCsCsR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Cds_P) + radical(Isobutyl) + radical(Isobutyl)
C6H8(660) C6H8(660) [CH]=[C]CC([CH2])[CH2] 80.13
661.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.61 87.36 27.11 39.63 57.43 65.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R)
C6H8(661) C6H8(661) C=C=CCC=C 80.13
662.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.74 88.54 27.29 37.91 53.42 61.75
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S)
C6H7(662) C6H7(662) C#CCC[C]=C 79.12
663.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.49 81.74 27.56 39.20 54.69 62.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) +
radical(Allyl_P)
C6H7(663) C6H7(663) C#CCC([CH2])=C 79.12
664.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
113.25 83.35 26.92 39.38 56.53 66.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CC=CCJ) +
radical(C=CJC=C) + radical(C=CC=CCJ)
C6H7(664) C6H7(664) [CH2]C([CH2])=C[C]=C 79.12
665.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
134.57 82.90 30.75 44.73 62.58 71.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) +
radical(AllylJ2_triplet)
C6H7(665) C6H7(665) [CH]=C([CH2])C([CH2])=C 79.12
666.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
167.43 91.81 27.14 38.00 53.74 60.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Allyl_P) + radical(Cds_S)
C6H7(666) C6H7(666) [CH2][C]=CC[C]=C 79.12
667.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
162.45 92.91 29.00 41.54 60.61 69.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(AllylJ2_triplet)
C6H7(667) C6H7(667) [CH]=C([CH2])C[C]=C 79.12
668.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.51 89.17 26.78 37.71 53.69 60.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R) + radical(Cds_S)
C6H7(668) C6H7(668) C=[C]CC=C=C 79.12
669.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.28 79.47 28.54 40.90 55.68 62.90
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R) + radical(Allyl_P)
C6H7(669) C6H7(669) [CH2]C(=C)C=C=C 79.12
670.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
169.05 90.36 28.23 39.38 54.59 61.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Allyl_P) + radical(Cds_P)
C6H7(670) C6H7(670) [CH]=[C]CC([CH2])=C 79.12
671.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
193.07 95.77 27.74 38.11 53.03 60.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S) + radical(Cds_P)
C6H7(671) C6H7(671) [CH]=[C]CC[C]=C 79.12
672.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
145.98 85.68 28.19 39.96 57.37 65.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) +
radical(AllylJ2_triplet)
C6H6(672) C6H6(672) [CH]=C([CH2])CC#C 78.11
673.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
150.23 84.73 25.79 35.79 50.32 57.89
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_S) +
radical(Allyl_S)
C6H6(673) C6H6(673) C#CCC=[C][CH2] 78.11
674.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
179.93 85.91 25.20 36.11 51.48 59.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(C=CC=CCJ) +
radical(Cds_S) + radical(Cds_S) + radical(C=CC=CCJ)
C6H6(674) C6H6(674) [CH2][C]=CC=[C][CH2] 78.11
675.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
173.95 86.27 28.74 41.33 59.10 69.00
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CC=CCJ) +
radical(C=CJC=C) + radical(AllylJ2_triplet)
C6H6(675) C6H6(675) [CH]C([CH2])=C[C]=C 78.11
676.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
187.07 85.46 31.33 45.54 65.15 74.96
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) +
radical(AllylJ2_triplet)
C6H6(676) C6H6(676) [CH]=C([CH2])C(=[CH])[CH2] 78.11
677.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
99.50 81.32 26.63 36.42 50.24 58.77
Thermo group additivity estimation: group(Cs-CtCsHH) + gauche(Cs(CsRRR)) +
other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + group(Ct-CtH)
+ other(R)
C6H6(677) C6H6(677) C#CCCC#C 78.11
678.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.77 83.41 29.11 41.70 58.25 66.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R) + radical(AllylJ2_triplet)
C6H6(678) C6H6(678) [CH]=C([CH2])C=C=C 78.11
679.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.03 80.78 28.40 38.87 52.23 59.93
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs)
+ other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) +
radical(C=CJC=C)
C6H6(679) C6H6(679) [CH2][C]=CC=C=C 78.11
680.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
175.83 89.93 27.08 36.61 49.88 57.26
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) +
radical(Cds_S)
C6H6(680) C6H6(680) [CH]=[C]CCC#C 78.11
681.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
226.53 93.20 26.91 36.73 50.14 56.45
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) +
radical(Cds_S) + radical(Cds_P) + radical(Cds_S)
C6H6(681) C6H6(681) [CH]=[C]CC=[C][CH2] 78.11
682.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
221.55 94.30 28.74 40.27 57.03 64.97
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(AllylJ2_triplet) +
radical(Cds_S) + radical(Cds_P)
C6H6(682) C6H6(682) [CH]=[C]CC(=[CH])[CH2] 78.11
683.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
100.04 81.94 25.97 36.13 50.45 57.07
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R)
C6H6(683) C6H6(683) C#CCC=C=C 78.11
684.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
175.60 90.56 26.52 36.44 50.11 56.37
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R) + radical(Cds_S) + radical(Cds_P)
C6H6(684) C6H6(684) [CH]=[C]CC=C=C 78.11
685.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
252.17 95.78 27.58 36.76 49.57 55.75
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S) + radical(Cds_S) +
radical(Cds_P)
C6H6(685) C6H6(685) [CH]=[C]CC[C]=[CH] 78.11
686.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
94.48 78.60 26.90 37.86 51.34 57.74
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs)
+ other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cdd-CdsCds) + other(R) + group(Cdd-CdsCds) + other(R)
C6H6(686) C6H6(686) C=C=CC=C=C 78.11
687.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
111.52 68.75 18.20 29.58 42.45 48.84
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-
Cds(Cds-Cds)H) + other(R) + group(Cds-CdsHH) + other(R) + ring(Cyclobutane) +
radical(Cds_P)
C5H5(687) C5H5(687) [CH]=C1C=CC1 65.09
688.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.30 68.69 17.86 28.13 41.57 47.89
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-
Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + ring(Cyclopentadiene)
+ radical(1,3-cyclopentadiene-vinyl-1)
C5H5(688) C5H5(688) [C]1=CC=CC1 65.09
689.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.14 70.76 20.82 28.25 37.94 42.88
Thermo group additivity estimation: group(Cs-CtCtHH) + gauche(Cs(RRRR)) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH)
+ other(R) + group(Ct-CtH) + other(R)
C5H4(689) C5H4(689) C#CCC#C 64.09
690.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
122.74 77.75 21.70 29.52 41.01 46.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(Cds_S)
C5H5(690) C5H5(690) C#CC[C]=C 65.09
691.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.20 70.96 21.54 30.31 42.18 48.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCtH) +
gauche(CsOsCdSs) + other(R) + group(Ct-Ct(Cds-Cds)) + other(R) + group(Ct-CtH) +
other(R) + radical(CTCC=CCJ)
C5H5(691) C5H5(691) C#C[CH]C=C 65.09
692.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
146.44 78.05 21.47 29.22 41.01 47.42
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(Acetyl)
C5H5(692) C5H5(692) [C]#CCC=C 65.09
693.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
148.89 75.89 22.62 32.38 45.65 51.79
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCtH) +
gauche(CsOsCdSs) + other(R) + group(Ct-Ct(Cds-Cds)) + other(R) + group(Ct-CtH) +
other(R) + radical(AllylJ2_triplet)
C5H4(693) C5H4(693) [CH]C=CC#C 64.09
694.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
181.83 79.14 21.48 28.24 37.44 42.14
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(Cds_S) + radical(Cds_P)
C5H4(694) C5H4(694) [CH]=[C]CC#C 64.09
695.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
205.53 79.44 21.26 27.93 37.46 42.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(Cds_P) + radical(Acetyl)
C5H4(695) C5H4(695) [C]#CCC=[CH] 64.09
696.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
143.60 82.76 22.86 32.21 44.92 50.94
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_P)
C5H6(696) C5H6(696) [CH]=CCC=[CH] 66.10
697.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.15 91.70 28.97 40.76 57.48 65.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
C6H8(697) C6H8(697) [CH]=CCC(=[CH])C 80.13
698.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
133.53 93.15 27.87 39.38 56.64 64.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)
C6H8(698) C6H8(698) [CH]=CC[C]=CC 80.13
699.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.39 101.50 34.09 49.03 69.95 79.54
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) +
group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
C7H10(699) C7H10(699) [CH]=CCC(=[CH])CC 94.15
700.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
128.77 102.95 33.04 47.62 69.15 78.99
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) +
group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)
C7H10(700) C7H10(700) [CH]=CC[C]=CCC 94.15
701.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.21 94.33 32.38 47.40 69.32 79.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R)
C7H10(701) C7H10(701) C#CCC=CCC 94.15
702.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.21 97.74 31.67 45.47 65.68 75.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(RCCJ)
C7H9(702) C7H9(702) C#CCC=CC[CH2] 93.15
703.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
177.77 106.36 32.20 45.78 65.36 74.33
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) +
group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) + radical(Cds_S)
C7H9(703) C7H9(703) [CH]=CC[C]=CC[CH2] 93.15
704.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
179.39 104.91 33.30 47.16 66.21 74.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) +
group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) + radical(Cds_P)
C7H9(704) C7H9(704) [CH]=CCC(=[CH])C[CH2] 93.15
705.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
125.46 110.92 39.55 57.28 82.34 93.76
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_P)
C8H12(705) C8H12(705) [CH]=CCC(=[CH])CCC 108.18
706.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
123.84 112.37 38.45 55.90 81.49 93.20
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(Cds_P)
C8H12(706) C8H12(706) [CH]=CC[C]=CCCC 108.18
707.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.28 103.75 37.93 55.59 81.80 93.95
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) +
group(Ct-CtH) + other(R)
C8H12(707) C8H12(707) C#CCC=CCCC 108.18
708.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
156.93 95.56 32.66 46.52 63.21 71.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
C7H8(708) C7H8(708) [CH]=CCC(=[CH])C=C 92.14
709.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
154.96 97.32 31.61 45.08 62.45 70.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)
C7H8(709) C7H8(709) [CH]=CC[C]=CC=C 92.14
710.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.40 88.70 30.97 44.88 62.63 71.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)
C7H8(710) C7H8(710) C#CCC=CC=C 92.14
711.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
138.50 90.09 30.79 43.54 59.16 66.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)
C7H7(711) C7H7(711) [CH]=CC=CCC#C 91.13
712.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
214.06 98.71 31.47 43.69 59.10 66.10
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(Cds_P)
C7H7(712) C7H7(712) [CH]=CC=[C]CC=[CH] 91.13
713.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
216.03 96.95 32.47 45.18 59.75 66.72
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Cds_P)
C7H7(713) C7H7(713) [CH]=CCC(=[CH])C=[CH] 91.13
714.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
149.06 104.15 37.88 54.21 75.32 85.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Cds_P)
C8H10(714) C8H10(714) [CH]=CCC(=[CH])C=CC 106.17
715.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
147.09 105.91 36.86 52.76 74.60 84.59
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Cds_S)
C8H10(715) C8H10(715) [CH]=CC[C]=CC=CC 106.17
716.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.53 97.29 36.19 52.57 74.71 85.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R)
C8H10(716) C8H10(716) C#CCC=CC=CC 106.17
717.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
139.35 117.62 41.68 60.24 86.67 99.93
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) +
radical(Isobutyl)
C9H12(717) C9H12(717) C#CCC=CC([CH2])C[CH2] 120.19
718.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
138.69 121.48 40.62 58.38 85.31 98.65
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(RCCJCC) + radical(RCCJ)
C9H12(718) C9H12(718) C#CCC=CC[CH]C[CH2] 120.19
719.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
150.68 118.65 42.25 61.24 87.44 99.09
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
C9H12(719) C9H12(719) [CH]=CCC(=[CH])CCC=C 120.19
720.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
149.06 120.10 41.16 59.86 86.59 98.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)
C9H12(720) C9H12(720) [CH]=CC[C]=CCCC=C 120.19
721.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
214.26 130.10 41.28 58.60 85.06 97.98
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-
Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJCC) + radical(RCCJ) + radical(Cds_S) + radical(Cds_P)
C9H12(721) C9H12(721) [CH]=CC[C]=CC[CH]C[CH2] 120.19
722.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
215.88 128.65 42.32 60.03 85.87 98.52
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-
Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_P) + radical(RCCJCC) + radical(RCCJ)
C9H12(722) C9H12(722) [CH]=CCC(=[CH])C[CH]C[CH2] 120.19
723.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
214.92 126.24 42.26 60.55 86.32 99.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Isobutyl) +
radical(Cds_P) + radical(RCCJ)
C9H12(723) C9H12(723) [CH]=CC[C]=CC([CH2])C[CH2] 120.19
724.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
217.54 124.79 43.34 61.92 87.19 99.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
+ radical(RCCJ) + radical(Isobutyl)
C9H12(724) C9H12(724) [CH]=CCC(=[CH])C([CH2])C[CH2] 120.19
725.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.50 111.48 40.58 59.58 86.87 99.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs
-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R)
C9H12(725) C9H12(725) C#CCC=CCCC=C 120.19
726.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
156.36 112.05 40.18 60.71 87.48 99.94
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsCs) +
other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsHH) + other(R) + group
(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P) + radical(Cds_P)
C9H12(726) C9H12(726) [CH]=CCC(=[CH])CC1CC1 120.19
727.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
154.74 113.50 39.13 59.27 86.72 99.37
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cds-CdsCsH) +
other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group
(Cds-CdsHH) + other(R) + ring(Cyclopropane) + radical(Cds_P) + radical(Cds_S)
C9H12(727) C9H12(727) [CH]=CC[C]=CCC1CC1 120.19
728.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.18 104.88 38.49 59.06 86.90 100.10
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) +
other(R) + group(Cs-(Cds-Cds)CtHH) + other(R) + group(Cds-CdsCsH) + other(R) +
group(Cds-CdsCsH) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + ring(Cyclopropane)
C9H12(728) C9H12(728) C#CCC=CCC1CC1 120.19
729.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
120.72 110.79 41.03 58.35 82.91 95.58
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(Isobutyl)
C9H11(729) C9H11(729) C#CCC=CC([CH2])C=C 119.18
730.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.96 108.91 39.70 58.27 83.82 95.50
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(Allyl_P)
C9H11(730) C9H11(730) C#CCC=CC[CH]C=C 119.18
731.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
182.52 117.53 40.36 58.47 83.68 94.75
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)
+ radical(Allyl_P)
C9H11(731) C9H11(731) [CH]=CC[C]=CC[CH]C=C 119.18
732.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
184.14 116.08 41.40 59.90 84.45 95.32
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) +
radical(Cds_P) + radical(Cds_P)
C9H11(732) C9H11(732) [CH]=CCC(=[CH])C[CH]C=C 119.18
733.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
196.28 119.41 41.65 58.63 82.60 94.91
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Isobutyl) + radical(Cds_P)
C9H11(733) C9H11(733) [CH]=CC[C]=CC([CH2])C=C 119.18
734.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
197.90 117.96 42.72 60.02 83.45 95.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsCs)
+ gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) +
radical(Isobutyl) + radical(Cds_P)
C9H11(734) C9H11(734) [CH]=CCC(=[CH])C([CH2])C=C 119.18
735.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
97.71 104.16 36.33 56.75 84.31 96.87
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group
(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) +
other(R) + group(Cds-CdsHH) + other(R) + ring(1,4-Cyclohexadiene) +
radical(Cds_P)
C9H11(735) C9H11(735) [CH]=CCC1=CCC=CC1 119.18
736.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.70 118.64 40.88 59.24 86.08 99.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cs_S) +
radical(Isobutyl)
C9H12(736) C9H12(736) C#CCC=CC([CH2])[CH]C 120.19
737.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.04 123.20 39.91 56.74 84.57 98.67
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(RCCJC) + radical(RCCJCC)
C9H12(737) C9H12(737) C#CCC=CC[CH][CH]C 120.19
738.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
148.90 114.25 43.29 61.86 87.30 99.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsCs)
+ gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
C9H12(738) C9H12(738) [CH]=CCC(=[CH])C(C)C=C 120.19
739.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
147.28 115.70 42.21 60.48 86.43 98.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P)
C9H12(739) C9H12(739) [CH]=CC[C]=CC(C)C=C 120.19
740.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
211.61 131.82 40.45 57.00 84.36 97.91
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-
Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJCC) + radical(RCCJC) + radical(Cds_P) + radical(Cds_S)
C9H12(740) C9H12(740) [CH]=CC[C]=CC[CH][CH]C 120.19
741.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
213.23 130.37 41.57 58.42 85.16 98.52
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-
Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(RCCJC) + radical(RCCJCC) + radical(Cds_P)
C9H12(741) C9H12(741) [CH]=CCC(=[CH])C[CH][CH]C 120.19
742.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
212.27 127.26 41.47 59.55 85.72 98.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(Isobutyl) + radical(Cds_S)
+ radical(Cds_P)
C9H12(742) C9H12(742) [CH]=CC[C]=CC([CH2])[CH]C 120.19
743.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
214.89 125.81 42.55 60.92 86.59 99.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) +
radical(Cs_S) + radical(Cds_P) + radical(Cds_P)
C9H12(743) C9H12(743) [CH]=CCC(=[CH])C([CH2])[CH]C 120.19
744.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.72 107.08 41.62 60.17 86.79 99.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) +
group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R)
C9H12(744) C9H12(744) C#CCC=CC(C)C=C 120.19
745.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.70 118.34 40.68 59.20 86.18 98.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) +
radical(Cs_S)
C9H12(745) C9H12(745) C#CCC=CC(C)[CH][CH2] 120.19
746.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
148.04 117.84 41.95 60.74 86.98 98.78
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
C9H12(746) C9H12(746) [CH]=CCC(=[CH])CC=CC 120.19
747.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
146.42 119.29 40.85 59.36 86.13 98.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)
C9H12(747) C9H12(747) [CH]=CC[C]=CCC=CC 120.19
748.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
212.27 126.96 41.25 59.51 85.82 97.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cs_S) + radical(Cds_S) +
radical(RCCJ)
C9H12(748) C9H12(748) [CH]=CC[C]=CC(C)[CH][CH2] 120.19
749.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
214.89 125.51 42.34 60.89 86.68 98.38
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
+ radical(Cs_S) + radical(RCCJ)
C9H12(749) C9H12(749) [CH]=CCC(=[CH])C(C)[CH][CH2] 120.19
750.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.86 110.67 40.32 59.05 86.46 98.95
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R)
C9H12(750) C9H12(750) C#CCC=CCC=CC 120.19
751.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
95.29 104.78 36.99 53.91 77.93 90.40
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(Isobutyl)
C8H11(751) C8H11(751) C#CCC=CC([CH2])C 107.17
752.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
94.63 108.88 36.14 52.33 77.13 89.27
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(RCCJC)
C8H11(752) C8H11(752) C#CCC=CC[CH]C 107.17
753.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
170.19 117.50 36.75 52.65 76.74 88.62
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(RCCJC) + radical(Cds_S)
C8H11(753) C8H11(753) [CH]=CC[C]=CC[CH]C 107.17
754.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.81 116.05 37.82 54.02 77.62 89.15
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJC) + radical(Cds_P) + radical(Cds_P)
C8H11(754) C8H11(754) [CH]=CCC(=[CH])C[CH]C 107.17
755.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
170.85 113.40 37.63 54.11 77.80 89.65
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cds_P) +
radical(Cds_S)
C8H11(755) C8H11(755) [CH]=CC[C]=CC([CH2])C 107.17
756.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
173.47 111.95 38.72 55.49 78.66 90.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) +
radical(Isobutyl) + radical(Cds_P)
C8H11(756) C8H11(756) [CH]=CCC(=[CH])C([CH2])C 107.17
757.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
124.47 108.23 39.27 57.39 82.36 94.05
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
C8H12(757) C8H12(757) [CH]=CCC(=[CH])C(C)C 108.18
758.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.85 109.68 38.28 55.92 81.67 93.48
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S)
C8H12(758) C8H12(758) [CH]=CC[C]=CC(C)C 108.18
759.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.29 101.06 37.58 55.75 81.75 94.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R)
C8H12(759) C8H12(759) C#CCC=CC(C)C 108.18
760.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.40 97.34 36.91 52.06 71.77 81.11
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)
C8H9(760) C8H9(760) [CH]=C(C)C=CCC#C 105.16
761.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
128.43 99.10 35.82 50.68 70.91 80.56
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(Cds_S)
C8H9(761) C8H9(761) C#CCC=CC=[C]C 105.16
762.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
203.99 107.72 36.40 50.98 70.56 79.88
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Cds_S) + radical(Cds_S)
C8H9(762) C8H9(762) [CH]=CC[C]=CC=[C]C 105.16
763.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
205.96 105.96 37.48 52.36 71.43 80.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(Cds_P) + radical(Cds_P)
C8H9(763) C8H9(763) [CH]=CCC(=[CH])C=[C]C 105.16
764.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
205.96 105.96 37.48 52.36 71.43 80.43
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Cds_P) + radical(Cds_S)
C8H9(764) C8H9(764) [CH]=CC[C]=CC(=[CH])C 105.16
765.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
207.93 104.20 38.57 53.74 72.30 80.97
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Cds_P)
C8H9(765) C8H9(765) [CH]=CCC(=[CH])C(=[CH])C 105.16
766.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
148.83 102.81 38.80 55.02 75.87 85.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
C8H10(766) C8H10(766) [CH]=CCC(=[CH])C(=C)C 106.17
767.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
146.86 104.57 37.71 53.64 75.01 84.91
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Cds_S)
C8H10(767) C8H10(767) [CH]=CC[C]=CC(=C)C 106.17
768.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.30 95.95 37.07 53.44 75.15 85.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R)
C8H10(768) C8H10(768) C#CCC=CC(=C)C 106.17
769.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.28 108.50 36.44 52.00 74.26 86.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-
Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(Isobutyl) + radical(Isobutyl)
C8H10(769) C8H10(769) C#CCC=CC([CH2])[CH2] 106.17
770.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
143.62 112.29 35.36 50.49 73.30 84.67
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(RCCJC) + radical(RCCJ)
C8H10(770) C8H10(770) C#CCC=CC[CH][CH2] 106.17
771.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
155.91 109.25 36.76 53.00 74.96 84.82
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_P)
C8H10(771) C8H10(771) [CH]=CCC(=[CH])CC=C 106.17
772.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
154.29 110.70 35.73 51.57 74.20 84.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(Cds_P)
C8H10(772) C8H10(772) [CH]=CC[C]=CCC=C 106.17
773.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
219.19 120.91 36.00 50.76 72.99 84.01
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJC) + radical(RCCJ) + radical(Cds_P) + radical(Cds_S)
C8H10(773) C8H10(773) [CH]=CC[C]=CC[CH][CH2] 106.17
774.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
220.81 119.46 37.05 52.16 73.83 84.54
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Cds_P) + radical(RCCJC) + radical(Cds_P)
C8H10(774) C8H10(774) [CH]=CCC(=[CH])C[CH][CH2] 106.17
775.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
219.85 117.12 37.02 52.29 73.92 85.86
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Isobutyl) +
radical(Cds_S) + radical(Cds_P)
C8H10(775) C8H10(775) [CH]=CC[C]=CC([CH2])[CH2] 106.17
776.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
222.47 115.67 38.08 53.73 74.69 86.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) +
radical(Cds_P) + radical(Isobutyl) + radical(Cds_P)
C8H10(776) C8H10(776) [CH]=CCC(=[CH])C([CH2])[CH2] 106.17
777.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.73 102.08 35.06 51.37 74.33 84.99
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) +
group(Ct-CtH) + other(R)
C8H10(777) C8H10(777) C#CCC=CCC=C 106.17
778.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.63 103.89 34.68 49.50 70.51 80.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) +
group(Ct-CtH) + other(R) + radical(Cds_S)
C8H9(778) C8H9(778) C#CCC=CC[C]=C 105.16
779.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.40 94.19 36.48 52.65 72.54 82.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(Allyl_P)
C8H9(779) C8H9(779) C#CCC=CC([CH2])=C 105.16
780.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
182.96 102.81 37.12 52.85 72.37 81.49
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(Cds_S) + radical(Cds_P)
C8H9(780) C8H9(780) [CH]=CC[C]=CC([CH2])=C 105.16
781.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
184.93 101.05 38.17 54.30 73.12 82.08
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(Allyl_P)
C8H9(781) C8H9(781) [CH]=CCC(=[CH])C([CH2])=C 105.16
782.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
211.19 112.51 35.25 49.81 70.15 79.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_S) + radical(Cds_S)
C8H9(782) C8H9(782) [CH]=CC[C]=CC[C]=C 105.16
783.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
212.81 111.06 36.34 51.19 71.02 80.07
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_S) + radical(Cds_P)
C8H9(783) C8H9(783) [CH]=CCC(=[CH])C[C]=C 105.16
784.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
159.89 98.13 37.06 53.45 75.13 85.68
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(AllylJ2_triplet)
C8H8(784) C8H8(784) [CH]=C([CH2])C=CCC#C 104.15
785.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
154.59 96.39 35.16 49.78 68.87 79.51
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR))
+ other(R) + group(Cs-CtCsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH)
+ other(R) + radical(Allyl_S) + radical(C=CJC=C)
C8H8(785) C8H8(785) C#CCC=CC=[C][CH2] 104.15
786.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
196.34 103.83 35.53 49.61 67.78 76.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) +
group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Cds_P)
C8H8(786) C8H8(786) [CH]=CCC(=[CH])CC#C 104.15
787.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
194.72 105.28 34.45 48.23 66.92 75.73
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) +
group(Ct-CtH) + other(R) + radical(Cds_S) + radical(Cds_P)
C8H8(787) C8H8(787) [CH]=CC[C]=CCC#C 104.15
788.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
231.89 106.97 34.65 48.93 68.17 77.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(Cds_S) + radical(C=CC=CCJ) + radical(Cds_P)
C8H8(788) C8H8(788) [CH]=CC[C]=CC=[C][CH2] 104.15
789.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
225.91 105.96 38.18 54.14 75.77 86.52
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(C=CJC=C) + radical(Cds_P) + radical(AllylJ2_triplet)
C8H8(789) C8H8(789) [CH]=CCC(=[CH])C=[C][CH2] 104.15
790.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
235.46 106.75 37.71 53.64 75.01 84.92
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(AllylJ2_triplet) + radical(Cds_P)
C8H8(790) C8H8(790) [CH]=CC[C]=CC(=[CH])[CH2] 104.15
791.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
237.43 104.99 38.80 55.02 75.87 85.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(AllylJ2_triplet) +
radical(Cds_P)
C8H8(791) C8H8(791) [CH]=CCC(=[CH])C(=[CH])[CH2] 104.15
792.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
119.16 95.28 33.87 47.93 67.27 76.41
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH)
+ other(R) + group(Ct-CtH) + other(R)
C8H8(792) C8H8(792) C#CCC=CCC#C 104.15
793.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
194.72 105.28 34.45 48.23 66.92 75.73
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) +
group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Cds_S)
C8H8(793) C8H8(793) [CH]=[C]CC=CCC#C 104.15
794.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
191.13 101.56 36.54 51.25 68.82 76.91
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cds_P) +
radical(Cds_P)
C8H8(794) C8H8(794) [CH]=CCC(=[CH])C=C=C 104.15
795.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
189.16 103.32 35.50 49.81 68.09 76.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(Cds_S) +
radical(Cds_P)
C8H8(795) C8H8(795) [CH]=CC[C]=CC=C=C 104.15
796.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
270.29 113.90 35.06 48.51 66.59 75.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(Cds_P) + radical(Cds_P) + radical(Cds_S)
C8H8(796) C8H8(796) [CH]=[C]CC=[C]CC=[CH] 104.15
797.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
271.91 112.45 36.13 49.90 67.45 75.59
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsCs) + gauche(Cd(CsCs)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(Cds_P) + radical(Cds_P) + radical(Cds_P)
C8H8(797) C8H8(797) [CH]=[C]CC(=[CH])CC=[CH] 104.15
798.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
113.60 94.70 34.85 49.61 68.22 77.07
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R)
C8H8(798) C8H8(798) C#CCC=CC=C=C 104.15
799.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
210.25 116.28 44.50 62.98 85.77 96.21
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)
+ radical(Cds_P)
S(799) S(799) [CH]=CCC(=[CH])C=CCC#C 130.19
800.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
208.28 118.04 43.42 61.60 84.91 95.66
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)
+ radical(Cds_S)
S(800) S(800) [CH]=CC[C]=CC=CCC#C 130.19
801.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
283.85 125.28 44.00 61.90 84.57 94.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R)
+ group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_P) + radical(Cds_P) +
radical(Cds_S)
S(801) S(801) [CH]=CC[C]=CC=[C]CC=[CH] 130.19
802.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
285.82 124.90 45.08 63.28 85.43 95.53
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group
(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
+ radical(Cds_S) + radical(Cds_P)
S(802) S(802) [CH]=CC[C]=CC(=[CH])CC=[CH] 130.19
803.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
287.79 121.76 46.17 64.65 86.30 96.07
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) +
gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR))
+ other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group
(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P)
+ radical(Cds_P) + radical(Cds_P)
S(803) S(803) [CH]=CCC(=[CH])C(=[CH])CC=[CH] 130.19
804.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.72 108.04 42.85 61.29 85.25 96.36
Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) +
other(R) + group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R)
S(804) S(804) C#CCC=CC=CCC#C 130.19
805.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.15 74.21 22.04 33.30 46.59 -3.43
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsCs) +
other(R) + group(Cds-CdsHH) + other(R) + ring(methylenecyclobutane) +
radical(Cds_P)
C5H7(805) C5H7(805) [CH]=C1CCC1 67.11
806.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.30 72.60 19.24 31.09 48.37 56.55
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cds-CdsCsH) +
other(R) + group(Cds-CdsCsH) + other(R) + ring(Cyclopentene) + radical
(cyclopentene-vinyl)
C5H7(806) C5H7(806) [C]1=CCCC1 67.11
807.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
80.97 84.13 23.32 32.45 47.65 56.53
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(RCCJC)
C5H7(807) C5H7(807) C#CC[CH]C 67.11
808.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.52 78.55 24.31 34.19 48.68 57.75
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(Sec_Propargyl)
C5H7(808) C5H7(808) C#C[CH]CC 67.11
809.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
115.22 81.11 24.37 33.64 48.33 57.21
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(Acetyl)
C5H7(809) C5H7(809) [C]#CCCC 67.11
810.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
129.96 87.54 22.57 30.59 43.92 51.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(RCCJC) + radical(RCCJ)
C5H6(810) C5H6(810) C#CC[CH][CH2] 66.10
811.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
118.51 81.96 23.58 32.20 45.08 53.04
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(RCCJ) + radical(Sec_Propargyl)
C5H6(811) C5H6(811) C#C[CH]C[CH2] 66.10
812.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
164.21 84.52 23.58 31.81 44.57 52.59
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(Acetyl) + radical(RCCJ)
C5H6(812) C5H6(812) [C]#CCC[CH2] 66.10
813.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.05 87.83 25.07 35.91 52.08 59.74
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(RCCJ)
C5H8(813) C5H8(813) [CH]=CCC[CH2] 68.12
814.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
94.60 95.39 31.13 44.51 64.55 74.01
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Cds_P)
C6H10(814) C6H10(814) [CH]=C(C)CC[CH2] 82.14
815.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
92.98 96.84 30.03 43.12 63.72 73.47
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)
C6H10(815) C6H10(815) [CH2]CC[C]=CC 82.14
816.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.84 105.19 36.29 52.75 77.07 88.36
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group
(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)
C7H12(816) C7H12(816) [CH]=C(CC)CC[CH2] 96.17
817.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.22 106.64 35.20 51.37 76.22 87.83
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ)
C7H12(817) C7H12(817) [CH2]CC[C]=CCC 96.17
818.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.76 97.84 35.93 52.27 77.02 89.60
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R)
C7H12(818) C7H12(818) C#CCCCCC 96.17
819.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.76 101.25 35.11 50.43 73.22 84.96
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ)
C7H11(819) C7H11(819) C#CCCCC[CH2] 95.16
820.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
137.22 110.06 34.36 49.53 72.43 83.14
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ) + radical(RCCJ)
C7H11(820) C7H11(820) [CH2]CC=[C]CC[CH2] 95.16
821.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
138.84 108.61 35.46 50.91 73.28 83.70
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group
(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) +
radical(RCCJ)
C7H11(821) C7H11(821) [CH]=C(C[CH2])CC[CH2] 95.16
822.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
84.91 114.61 41.71 61.03 89.41 102.57
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-
Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ)
C8H14(822) C8H14(822) [CH]=C(CC[CH2])CCC 110.20
823.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.29 116.06 40.62 59.64 88.57 102.02
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-
Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(RCCJ)
C8H14(823) C8H14(823) [CH2]CC[C]=CCCC 110.20
824.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.83 107.26 41.36 60.54 89.35 103.82
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R)
C8H14(824) C8H14(824) C#CCCCCCC 110.20
825.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.38 99.25 34.86 50.23 70.35 80.05
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)
C7H10(825) C7H10(825) [CH]=C(C=C)CC[CH2] 94.15
826.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
114.41 101.01 33.82 48.78 69.62 79.46
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ)
C7H10(826) C7H10(826) [CH2]CC[C]=CC=C 94.15
827.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
114.01 97.54 32.95 46.68 66.21 76.20
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)
C7H9(827) C7H9(827) [CH]=CCCCC#C 93.15
828.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
173.51 102.40 33.63 47.45 66.16 74.92
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P) +
radical(Cds_S)
C7H9(828) C7H9(828) [CH]=CC=[C]CC[CH2] 93.15
829.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
175.48 100.64 34.72 48.83 67.02 75.48
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_P) + radical(RCCJ)
C7H9(829) C7H9(829) [CH]=CC(=[CH])CC[CH2] 93.15
830.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.51 107.84 40.11 57.89 82.53 93.96
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cds_P)
C8H12(830) C8H12(830) [CH]=C(C=CC)CC[CH2] 108.18
831.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.54 109.60 39.02 56.51 81.67 93.41
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cds_S)
C8H12(831) C8H12(831) [CH2]CC[C]=CC=CC 108.18
832.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.04 104.74 38.34 55.74 81.71 94.69
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) +
group(Ct-CtH) + other(R)
C8H12(832) C8H12(832) C#CCCCC=CC 108.18
833.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
112.25 121.13 45.16 65.16 94.21 109.88
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(RCCJ) + radical(Isobutyl)
C9H14(833) C9H14(833) C#CCCCC([CH2])C[CH2] 122.21
834.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
110.24 124.99 44.18 63.25 92.96 108.58
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) + radical(RCCJCC)
C9H14(834) C9H14(834) C#CCCCC[CH]C[CH2] 122.21
835.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
110.13 122.34 44.42 64.99 94.51 107.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH)
+ gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group
(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs)
+ other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Cds_P)
C9H14(835) C9H14(835) [CH]=C(CC[CH2])CCC=C 122.21
836.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.51 123.79 43.32 63.61 93.66 107.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-(Cds-Cds)CsHH)
+ gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)
C9H14(836) C9H14(836) [CH2]CC[C]=CCCC=C 122.21
837.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
173.71 133.80 43.49 62.32 92.15 106.80
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJCC) + radical(Cds_S) + radical(RCCJ) + radical(RCCJ)
C9H14(837) C9H14(837) [CH2]C[CH]CC=[C]CC[CH2] 122.21
838.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
175.33 132.35 44.52 63.77 92.94 107.36
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJCC) + radical(RCCJ) + radical(RCCJ) +
radical(Cds_P)
C9H14(838) C9H14(838) [CH]=C(C[CH]C[CH2])CC[CH2] 122.21
839.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
174.37 129.93 44.43 64.30 93.37 108.08
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S) + radical(RCCJ) +
radical(Isobutyl)
C9H14(839) C9H14(839) [CH2]CC[C]=CC([CH2])C[CH2] 122.21
840.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
176.99 128.48 45.51 65.68 94.24 108.62
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group
(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ) +
radical(RCCJ) + radical(Cds_P)
C9H14(840) C9H14(840) [CH]=C(CC[CH2])C([CH2])C[CH2] 122.21
841.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.05 114.99 44.06 64.51 94.45 109.16
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH)
+ gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R)
C9H14(841) C9H14(841) C#CCCCCCC=C 122.21
842.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
115.81 115.74 42.38 64.41 94.62 108.75
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group
(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cds-CdsHH) +
other(R) + ring(Cyclopropane) + radical(RCCJ) + radical(Cds_P)
C9H14(842) C9H14(842) [CH]=C(CC[CH2])CC1CC1 122.21
843.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
114.19 117.19 41.33 62.98 93.86 108.17
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group
(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) +
other(R) + ring(Cyclopropane) + radical(RCCJ) + radical(Cds_S)
C9H14(843) C9H14(843) [CH2]CC[C]=CCC1CC1 122.21
844.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.73 108.39 42.01 63.95 94.53 110.01
Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-
CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) +
group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CtCsHH) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) +
ring(Cyclopropane)
C9H14(844) C9H14(844) C#CCCCCC1CC1 122.21
845.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
92.06 116.02 43.23 62.72 90.77 105.61
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) +
radical(Isobutyl)
C9H13(845) C9H13(845) C#CCCCC([CH2])C=C 121.20
846.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.21 112.40 43.26 63.13 91.60 105.44
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(Allyl_P)
C9H13(846) C9H13(846) C#CCCCC[CH]C=C 121.20
847.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
141.97 121.23 42.52 62.23 90.76 103.57
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(RCCJ)
+ radical(Allyl_P)
C9H13(847) C9H13(847) [CH2]CC[C]=CC[CH]C=C 121.20
848.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
143.59 119.78 43.61 63.61 91.60 104.13
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Allyl_P) + radical(Cds_P)
C9H13(848) C9H13(848) [CH]=C(C[CH]C=C)CC[CH2] 121.20
849.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
155.73 123.11 43.84 62.38 89.66 103.74
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) +
radical(Isobutyl) + radical(RCCJ)
C9H13(849) C9H13(849) [CH2]CC[C]=CC([CH2])C=C 121.20
850.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
157.35 121.66 44.90 63.77 90.51 104.28
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group
(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs)
+ other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) +
radical(Isobutyl) + radical(RCCJ)
C9H13(850) C9H13(850) [CH]=C(CC[CH2])C([CH2])C=C 121.20
851.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.16 107.86 38.53 60.46 91.43 105.68
Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-
Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs
-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-
CdsCsCs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) +
other(R) + group(Cds-CdsCsH) + other(R) + ring(1,4-Cyclohexadiene) +
radical(RCCJ)
C9H13(851) C9H13(851) [CH2]CCC1=CCC=CC1 121.20
852.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.60 122.15 44.37 64.16 93.60 109.32
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(Isobutyl) + radical(Cs_S)
C9H14(852) C9H14(852) C#CCCCC([CH2])[CH]C 122.21
853.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.59 126.71 43.45 61.57 92.26 108.50
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJCC) + radical(RCCJC)
C9H14(853) C9H14(853) C#CCCCC[CH][CH]C 122.21
854.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.35 117.94 45.46 65.62 94.35 108.05
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group
(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs)
+ other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Cds_P)
C9H14(854) C9H14(854) [CH]=C(CC[CH2])C(C)C=C 122.21
855.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.73 119.39 44.38 64.24 93.48 107.52
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) +
gauche(Cs(CsRRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)
C9H14(855) C9H14(855) [CH2]CC[C]=CC(C)C=C 122.21
856.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.06 135.51 42.64 60.73 91.44 106.73
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(RCCJCC) + radical(Cds_S) + radical(RCCJC)
C9H14(856) C9H14(856) [CH2]CC[C]=CC[CH][CH]C 122.21
857.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
172.68 134.06 43.80 62.09 92.24 107.32
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJC) + radical(Cds_P) +
radical(RCCJCC)
C9H14(857) C9H14(857) [CH]=C(C[CH][CH]C)CC[CH2] 122.21
858.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.72 130.95 43.64 63.30 92.77 107.52
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cs_S) + radical(Isobutyl)
+ radical(Cds_S)
C9H14(858) C9H14(858) [CH2]CC[C]=CC([CH2])[CH]C 122.21
859.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
174.34 129.50 44.72 64.68 93.64 108.06
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group
(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(Cs_S) +
radical(RCCJ) + radical(Cds_P)
C9H14(859) C9H14(859) [CH]=C(CC[CH2])C([CH2])[CH]C 122.21
860.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.06 112.31 43.80 64.60 94.52 109.44
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R)
C9H14(860) C9H14(860) C#CCCCC(C)C=C 122.21
861.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
109.60 121.85 44.16 64.13 93.68 108.47
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)CsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(RCCJ) + radical(Cs_S)
C9H14(861) C9H14(861) C#CCCCC(C)[CH][CH2] 122.21
862.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.49 121.53 44.11 64.50 94.05 107.59
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Cds_P)
C9H14(862) C9H14(862) [CH]=C(CC=CC)CC[CH2] 122.21
863.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.87 122.98 43.01 63.11 93.21 107.03
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)
C9H14(863) C9H14(863) [CH2]CC[C]=CCC=CC 122.21
864.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.72 130.65 43.41 63.27 92.88 106.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(RCCJ) + radical(Cds_S) +
radical(Cs_S)
C9H14(864) C9H14(864) [CH2][CH]C(C)C=[C]CC[CH2] 122.21
865.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
174.34 129.20 44.51 64.65 93.74 107.20
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group
(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cs_S) + radical(RCCJ) +
radical(RCCJ) + radical(Cds_P)
C9H14(865) C9H14(865) [CH]=C(CC[CH2])C(C)[CH][CH2] 122.21
866.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.11 114.16 43.76 64.02 94.04 108.92
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R)
C9H14(866) C9H14(866) C#CCCCCC=CC 122.21
867.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.39 108.29 40.52 58.73 85.67 100.27
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(Isobutyl)
C8H13(867) C8H13(867) C#CCCCC([CH2])C 109.19
868.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.18 112.39 39.66 57.28 84.63 99.25
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJC)
C8H13(868) C8H13(868) C#CCCCC[CH]C 109.19
869.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
129.64 121.19 38.93 56.40 83.79 97.46
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-
Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(RCCJC) + radical(RCCJ)
C8H13(869) C8H13(869) [CH2]CC[C]=CC[CH]C 109.19
870.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
131.26 119.74 39.99 57.78 84.67 97.98
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-
Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJC) + radical(RCCJ) + radical(Cds_P)
C8H13(870) C8H13(870) [CH]=C(C[CH]C)CC[CH2] 109.19
871.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.30 117.09 39.79 57.87 84.86 98.47
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Isobutyl) + radical(RCCJ) + radical(Cds_S)
C8H13(871) C8H13(871) [CH2]CC[C]=CC([CH2])C 109.19
872.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.92 115.64 40.89 59.25 85.72 99.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Isobutyl) + radical(RCCJ) + radical(Cds_P)
C8H13(872) C8H13(872) [CH]=C(CC[CH2])C([CH2])C 109.19
873.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.92 111.93 41.54 61.05 89.60 102.85
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ)
C8H14(873) C8H14(873) [CH]=C(CC[CH2])C(C)C 110.20
874.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.30 113.38 40.45 59.67 88.75 102.31
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(RCCJ)
C8H14(874) C8H14(874) [CH2]CC[C]=CC(C)C 110.20
875.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.39 104.57 41.16 60.54 89.56 104.08
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R)
C8H14(875) C8H14(875) C#CCCCC(C)C 110.20
876.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.56 105.10 38.98 55.35 78.53 90.53
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(Cds_P)
C8H11(876) C8H11(876) [CH]=C(C)CCCC#C 107.17
877.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.94 106.55 37.90 53.97 77.66 90.00
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) +
group(Ct-CtH) + other(R) + radical(Cds_S)
C8H11(877) C8H11(877) C#CCCCC=[C]C 107.17
878.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
163.44 111.41 38.58 54.74 77.62 88.71
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(RCCJ) + radical(Cds_S)
C8H11(878) C8H11(878) [CH2]CC[C]=CC=[C]C 107.17
879.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
165.41 109.65 39.66 56.12 78.48 89.25
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cds_S) + radical(Cds_P)
C8H11(879) C8H11(879) [CH]=C(C=[C]C)CC[CH2] 107.17
880.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
165.41 109.65 39.66 56.12 78.48 89.25
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cds_S) + radical(Cds_P)
C8H11(880) C8H11(880) [CH]=C(C)C=[C]CC[CH2] 107.17
881.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
167.38 107.89 40.74 57.50 79.35 89.80
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(Cds_P) + radical(RCCJ)
C8H11(881) C8H11(881) [CH]=C(C)C(=[CH])CC[CH2] 107.17
882.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.28 106.50 40.97 58.78 82.93 94.29
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(RCCJ)
C8H12(882) C8H12(882) [CH]=C(CC[CH2])C(=C)C 108.18
883.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.31 108.26 39.88 57.40 82.07 93.73
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(RCCJ)
C8H12(883) C8H12(883) [CH2]CC[C]=CC(=C)C 108.18
884.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.46 103.71 39.20 56.63 82.11 95.02
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R)
C8H12(884) C8H12(884) C#CCCCC(=C)C 108.18
885.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
116.38 112.01 39.93 56.90 81.82 96.48
Thermo group additivity estimation: group(Cs-CsCsCsH) +
gauche(Cs(Cs(CsRR)CsCsR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsCsR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Cs-
CsHHH) + gauche(Cs(Cs(CsCsR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group
(Ct-CtH) + other(R) + radical(Isobutyl) + radical(Isobutyl)
C8H12(885) C8H12(885) C#CCCCC([CH2])[CH2] 108.18
886.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
115.17 115.80 38.90 55.39 80.89 94.62
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJC) + radical(RCCJ)
C8H12(886) C8H12(886) C#CCCCC[CH][CH2] 108.18
887.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
115.36 112.94 38.99 56.71 82.12 93.63
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(RCCJ) + radical(Cds_P)
C8H12(887) C8H12(887) [CH]=C(CC=C)CC[CH2] 108.18
888.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
113.74 114.39 37.89 55.32 81.27 93.08
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(RCCJ)
C8H12(888) C8H12(888) [CH2]CC[C]=CCC=C 108.18
889.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
178.64 124.61 38.21 54.49 80.06 92.85
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-
Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cds_S) + radical(RCCJC) + radical(RCCJ)
C8H12(889) C8H12(889) [CH2][CH]CC=[C]CC[CH2] 108.18
890.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
180.26 123.16 39.24 55.91 80.88 93.38
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-
Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ) + radical(RCCJ) +
radical(RCCJC)
C8H12(890) C8H12(890) [CH]=C(C[CH][CH2])CC[CH2] 108.18
891.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
179.30 120.81 39.20 56.05 80.98 94.69
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(Isobutyl) + radical(RCCJ) +
radical(Isobutyl)
C8H12(891) C8H12(891) [CH2]CC[C]=CC([CH2])[CH2] 108.18
892.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
181.92 119.36 40.28 57.43 81.84 95.23
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) +
gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R)
+ group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsCsR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Isobutyl) + radical(Cds_P)
+ radical(Isobutyl)
C8H12(892) C8H12(892) [CH]=C(CC[CH2])C([CH2])[CH2] 108.18
893.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.98 105.57 38.63 56.23 82.12 94.93
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R)
C8H12(893) C8H12(893) C#CCCCCC=C 108.18
894.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.88 107.38 38.17 54.46 78.08 90.22
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(Cds_S)
C8H11(894) C8H11(894) C#CCCCC[C]=C 107.17
895.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.56 101.95 38.63 55.80 79.55 91.58
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(Allyl_P)
C8H11(895) C8H11(895) C#CCCCC([CH2])=C 107.17
896.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.41 106.51 39.37 56.51 79.63 90.26
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Allyl_P) + radical(Cds_S) + radical(RCCJ)
C8H11(896) C8H11(896) [CH2]CC[C]=CC([CH2])=C 107.17
897.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.38 104.75 40.37 58.00 80.27 90.87
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(RCCJ) + radical(Cds_P) + radical(Allyl_P)
C8H11(897) C8H11(897) [CH]=C(CC[CH2])C([CH2])=C 107.17
898.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
170.64 116.20 37.42 53.57 77.21 88.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(RCCJ) + radical(Cds_S)
C8H11(898) C8H11(898) [CH2]CC[C]=CC[C]=C 107.17
899.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
172.26 114.75 38.51 54.95 78.07 88.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_S) + radical(Cds_P) + radical(RCCJ)
C8H11(899) C8H11(899) [CH]=C(C[C]=C)CC[CH2] 107.17
900.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.05 105.89 39.20 56.63 82.12 95.02
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(AllylJ2_triplet)
C8H10(900) C8H10(900) [CH]=C([CH2])CCCC#C 106.17
901.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
140.03 104.79 37.36 53.09 75.24 86.49
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) +
group(Ct-CtH) + other(R) + radical(Cds_S) + radical(Allyl_P)
C8H10(901) C8H10(901) C#CCCCC=[C][CH2] 106.17
902.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
155.79 107.52 37.70 53.36 74.84 85.10
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs))
+ other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(RCCJ)
C8H10(902) C8H10(902) [CH]=C(CC#C)CC[CH2] 106.17
903.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
154.17 108.97 36.62 51.99 73.97 84.55
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(RCCJ) + radical(Cds_S)
C8H10(903) C8H10(903) C#CCC=[C]CC[CH2] 106.17
904.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
191.34 110.67 36.82 52.68 75.23 86.18
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(C=CC=CCJ) + radical(RCCJ) + radical(Cds_S)
C8H10(904) C8H10(904) [CH2][C]=CC=[C]CC[CH2] 106.17
905.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
185.36 109.65 40.35 57.90 82.83 95.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs)) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + radical(C=CJC=C) + radical(RCCJ) +
radical(AllylJ2_triplet)
C8H10(905) C8H10(905) [CH]=C(C=[C][CH2])CC[CH2] 106.17
906.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
194.91 110.44 39.88 57.40 82.07 93.74
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_S) + radical(AllylJ2_triplet) + radical(RCCJ)
C8H10(906) C8H10(906) [CH]=C([CH2])C=[C]CC[CH2] 106.17
907.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
196.88 108.68 40.97 58.78 82.93 94.29
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)HHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) +
other(R) + radical(Cds_P) + radical(AllylJ2_triplet) + radical(RCCJ)
C8H10(907) C8H10(907) [CH]=C([CH2])C(=[CH])CC[CH2] 106.17
908.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.64 100.16 37.52 52.97 74.90 87.24
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-
CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtCs)
+ other(R) + group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R)
C8H10(908) C8H10(908) C#CCCCCC#C 106.17
909.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
165.97 108.77 37.98 53.16 74.53 85.74
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR))
+ other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs
-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) +
other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) + radical(Cds_S)
C8H10(909) C8H10(909) [CH]=[C]CCCCC#C 106.17
910.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
150.58 105.25 38.75 54.94 76.01 85.69
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) + radical(RCCJ) +
radical(Cds_P)
C8H10(910) C8H10(910) [CH]=C(C=C=C)CC[CH2] 106.17
911.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
148.61 107.01 37.66 53.56 75.15 85.13
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cdd-CdsCds) + other(R) +
radical(Cds_S) + radical(RCCJ)
C8H10(911) C8H10(911) [CH2]CC[C]=CC=C=C 106.17
912.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
229.74 117.59 37.25 52.27 73.64 83.89
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_S) + radical(Cds_S) + radical(RCCJ)
C8H10(912) C8H10(912) [CH]=[C]CC=[C]CC[CH2] 106.17
913.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
231.36 116.14 38.31 53.66 74.50 84.43
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) + gauche(Cd(Cs(CsRR)Cs))
+ other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH)
+ gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
radical(Cds_P) + radical(Cds_P) + radical(Cds_S) + radical(RCCJ)
C8H10(913) C8H10(913) [CH]=[C]CC(=[CH])CC[CH2] 106.17
914.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.11 102.15 36.98 52.80 75.20 86.42
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cdd-CdsCds) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R)
C8H10(914) C8H10(914) C#CCCCC=C=C 106.17
915.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
185.41 124.04 46.58 66.26 92.53 105.63
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CtCsHH)
+ gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsCs) +
gauche(Cd(Cs(CsRR)Cs)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(Cds_P) + radical(Cds_P)
S(915) S(915) [CH]=CCC(=[CH])CCCC#C 132.20
916.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
183.79 125.49 45.50 64.88 91.67 105.09
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)(Cds-
Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(Cds_P) +
radical(Cds_S)
S(916) S(916) [CH]=CC[C]=CCCCC#C 132.20
917.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
169.70 119.97 46.67 66.73 92.83 105.04
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(Cds_P) + radical(RCCJ)
S(917) S(917) [CH]=C(C=CCC#C)CC[CH2] 132.20
918.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
167.73 121.73 45.59 65.36 91.96 104.49
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)CtHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-
Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(Cds_S) + radical(RCCJ)
S(918) S(918) C#CCC=CC=[C]CC[CH2] 132.20
919.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
243.30 130.35 46.18 65.65 91.62 103.81
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(Cds_S) +
radical(Cds_S) + radical(RCCJ)
S(919) S(919) [CH]=CC[C]=CC=[C]CC[CH2] 132.20
920.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
245.27 128.59 47.26 67.03 92.48 104.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_S)
+ radical(Cds_P) + radical(Cds_P)
S(920) S(920) [CH]=CC[C]=CC(=[CH])CC[CH2] 132.20
921.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
245.27 128.59 47.26 67.03 92.48 104.35
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)
+ radical(Cds_P) + radical(Cds_S)
S(921) S(921) [CH]=CCC(=[CH])C=[C]CC[CH2] 132.20
922.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
247.24 126.83 48.34 68.41 93.35 104.90
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) +
group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cs-CsHHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) + radical(RCCJ)
+ radical(Cds_P) + radical(Cds_P)
S(922) S(922) [CH]=CCC(=[CH])C(=[CH])CC[CH2] 132.20
923.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.23 116.87 44.90 64.59 92.01 105.77
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group
(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CtHH) +
gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) +
group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R)
S(923) S(923) C#CCC=CCCCC#C 132.20
924.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
144.86 127.73 48.75 70.02 99.59 114.46
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-
Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsCs) + gauche(Cd(Cs(CsRR)Cs(CsRR))) + other(R) + group(Cds-CdsHH) +
gauche(CsOsCdSs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) +
other(R) + radical(RCCJ) + radical(Cds_P)
S(924) S(924) [CH]=C(CC[CH2])CCCC#C 134.22
925.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
143.24 129.18 47.68 68.64 98.72 113.93
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-
Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + radical(RCCJ)
+ radical(Cds_S)
S(925) S(925) C#CCCCC=[C]CC[CH2] 134.22
926.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
202.75 132.67 48.35 69.41 98.67 112.64
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-
Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-
CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) +
other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-
Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + radical(Cds_S) + radical(Cds_S) +
radical(RCCJ) + radical(RCCJ)
S(926) S(926) [CH2]CC[C]=CC=[C]CC[CH2] 134.22
927.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
204.72 132.29 49.43 70.79 99.54 113.18
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-
Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) +
gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) +
other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) +
radical(Cds_S) + radical(Cds_P) + radical(RCCJ)
S(927) S(927) [CH]=C(C=[C]CC[CH2])CC[CH2] 134.22
928.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
206.69 129.15 50.51 72.17 100.40 113.73
Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) +
other(R) + group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-
Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) +
gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) +
other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-Cds
(Cds-Cds)Cs) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)Cs) +
gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) +
group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) + radical(Cds_P)
+ radical(Cds_P) + radical(RCCJ)
S(928) S(928) [CH]=C(CC[CH2])C(=[CH])CC[CH2] 134.22
929.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.78 119.00 48.41 69.52 99.56 115.71
Thermo group additivity estimation: group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) +
gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR))
+ other(R) + group(Cs-CtCsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Ct-
CtCs) + other(R) + group(Ct-CtCs) + other(R) + group(Ct-CtH) + other(R) + group
(Ct-CtH) + other(R)
S(929) S(929) C#CCCCCCCC#C 134.22

Reactions (2174)

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Reaction List:

IndexReactionFamily
1. CH2(2) + C(3) ethane(1) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(3.4939e+06,'m^3/(mol*s)'), n=0.189, Ea=(-1.48147,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -105.13
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = -94.82
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), ethane(1); C(3), ethane(1); ! Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] ! Multiplied by reaction path degeneracy 8 CH2(2)+C(3)=ethane(1) 3.494e+12 0.189 -0.354
5. CH2(7) + C(3) CH3(4) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.4+5.2+5.6
Arrhenius(A=(3.62866,'m^3/(mol*s)'), n=1.73, Ea=(25.899,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_H;CH2_triplet] for rate rule [C_methane;CH2_triplet] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -5.96
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = -6.45
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C(3), CH3(4); ! Estimated using template [Cs_H;CH2_triplet] for rate rule [C_methane;CH2_triplet] ! Multiplied by reaction path degeneracy 4 CH2(7)+C(3)=CH3(4)+CH3(4) 3.629e+06 1.730 6.190
7. C2H4(9) + H(6) C2H5(5) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(2.28355e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -92.32
! Template reaction: R_Recombination ! Flux pairs: C2H4(9), C2H5(5); H(6), C2H5(5); ! Estimated using an average for rate rule [Y_rad;H_rad] ! Multiplied by reaction path degeneracy 2 C2H4(9)+H(6)=C2H5(5) 2.284e+13 0.062 -0.244
9. CH2(7) + ethane(1) CH3(4) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+7.0+7.5
Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = -11.02
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); ethane(1), C2H5(5); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 6 CH2(7)+ethane(1)=CH3(4)+C2H5(5) 5.700e+03 3.050 3.123
10. CH3(4) + C2H5(5) CCC(10) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -76.38
! Template reaction: R_Recombination ! Flux pairs: CH3(4), CCC(10); C2H5(5), CCC(10); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] CH3(4)+C2H5(5)=CCC(10) 3.370e+13 0.000 0.000
12. C2H5(5) + C2H5(5) CCCC(11) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), CCCC(11); C2H5(5), CCCC(11); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C2H5(5)+C2H5(5)=CCCC(11) 1.150e+13 0.000 0.000
13. H2(12) + CH2(2) C(3) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.1
Arrhenius(A=(287528,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -120.36
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C(3); H2(12), C(3); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Multiplied by reaction path degeneracy 4 H2(12)+CH2(2)=C(3) 2.875e+11 0.444 -1.216
16. CH2(7) + H2(12) CH3(4) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.7+4.3+4.7
Arrhenius(A=(0.680846,'m^3/(mol*s)'), n=1.61, Ea=(18.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;CH2_triplet] for rate rule [H2;CH2_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -5.35
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); H2(12), H(6); ! Estimated using template [X_H;CH2_triplet] for rate rule [H2;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+H2(12)=CH3(4)+H(6) 6.808e+05 1.610 4.377
21. C2H4(9) C2H4(8) 1,2-Birad_to_alkene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+8.9+8.9+8.9
Arrhenius(A=(8e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_00] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26
! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C2H4(9), C2H4(8); ! Exact match found for rate rule [Y_12_00] ! Multiplied by reaction path degeneracy 8 C2H4(9)=C2H4(8) 8.000e+08 0.000 0.000
22. CH2(7) + C2H5(5) C2H4(8) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -74.74
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -72.46
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C2H5(5), C2H4(8); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH2(7)+C2H5(5)=C2H4(8)+CH3(4) 9.030e+13 0.000 0.000
25. C2H4(9) + C2H5(5) C2H4(8) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C2H5(5)=C2H4(8)+C2H5(5) 3.336e+13 -0.192 -0.001
27. C2H4(8) + C2H5(5) C4H9(15) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.6+5.1
Arrhenius(A=(3980,'cm^3/(mol*s)'), n=2.44, Ea=(22.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C4H9(15); C2H4(8), C4H9(15); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C2H5(5)=C4H9(15) 3.980e+03 2.440 5.370
30. C4H8(16) C2H4(8) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.69
S298 (cal/mol*K) = 24.18
G298 (kcal/mol) = -49.90
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H8(16), C2H4(8); C4H8(16), C2H4(8); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H8(16)=C2H4(8)+C2H4(8) 1.000e+13 0.000 0.000
31. C2H4(8) + C2H4(8) C1CCC1(17) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -18.56
S298 (cal/mol*K) = -41.58
G298 (kcal/mol) = -6.17
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C1CCC1(17); C2H4(8), C1CCC1(17); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C2H4(8)=C1CCC1(17) 5.536e+11 0.000 43.720
33. CH2(2) + C2H5(5) C3H7(14) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.2+7.2
Arrhenius(A=(431291,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -107.47
S298 (cal/mol*K) = -35.78
G298 (kcal/mol) = -96.81
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H7(14); C2H5(5), C3H7(14); ! Estimated using an average for rate rule [carbene;R_H] ! Multiplied by reaction path degeneracy 6 CH2(2)+C2H5(5)=C3H7(14) 4.313e+11 0.444 -1.216
35. C2H4(9) + CH3(4) C3H7(14) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(1.80132e+07,'m^3/(mol*s)'), n=0.104375, Ea=(-0.173244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -38.99
G298 (kcal/mol) = -77.20
! Template reaction: R_Recombination ! Flux pairs: C2H4(9), C3H7(14); CH3(4), C3H7(14); ! Estimated using an average for rate rule [Y_rad;C_methyl] ! Multiplied by reaction path degeneracy 2 C2H4(9)+CH3(4)=C3H7(14) 1.801e+13 0.104 -0.041
36. C3H6(20) + H(6) C3H7(14) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -88.94
! Template reaction: R_Recombination ! Flux pairs: C3H6(20), C3H7(14); H(6), C3H7(14); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H6(20)+H(6)=C3H7(14) 1.142e+13 0.062 -0.244
37. C3H6(21) + H(6) C3H7(14) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(2e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -92.32
! Template reaction: R_Recombination ! Flux pairs: C3H6(21), C3H7(14); H(6), C3H7(14); ! Exact match found for rate rule [C_rad/H2/Cs;H_rad] ! Multiplied by reaction path degeneracy 2 C3H6(21)+H(6)=C3H7(14) 2.000e+14 0.000 0.000
38. C3H7(14) + ethane(1) CCC(10) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.4+4.9+5.9
Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H7(14), CCC(10); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C3H7(14)+ethane(1)=CCC(10)+C2H5(5) 1.926e-05 5.280 7.780
40. CH2(7) + CCC(10) C3H7(14) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = -11.02
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CCC(10), C3H7(14); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 6 CH2(7)+CCC(10)=C3H7(14)+CH3(4) 1.866e-04 4.870 3.500
41. C3H7(14) + CH3(4) C3H6(21) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.6+4.0+4.9
Arrhenius(A=(2.244e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -3.75
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H7(14), C3H6(21); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 C3H7(14)+CH3(4)=C3H6(21)+C(3) 2.244e-05 4.990 8.000
42. C3H7(14) + CH3(4) CCCC(11) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -76.38
! Template reaction: R_Recombination ! Flux pairs: CH3(4), CCCC(11); C3H7(14), CCCC(11); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] C3H7(14)+CH3(4)=CCCC(11) 3.370e+13 0.000 0.000
44. C3H7(14) + C2H5(5) C2H4(8) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -61.44
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C3H7(14), CCC(10); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C2H5(5)=C2H4(8)+CCC(10) 6.900e+13 -0.350 0.000
45. C3H6(21) + ethane(1) C3H7(14) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.7+5.2+6.2
Arrhenius(A=(3.852e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H6(21), C3H7(14); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 12 C3H6(21)+ethane(1)=C3H7(14)+C2H5(5) 3.852e-05 5.280 7.780
46. C3H7(14) + C2H5(5) CCCCC(22) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), CCCCC(22); C3H7(14), CCCCC(22); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C2H5(5)=CCCCC(22) 1.150e+13 0.000 0.000
47. C3H7(14) + C(3) CCC(10) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = 4.57
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C3H7(14), CCC(10); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C(3)=CCC(10)+CH3(4) 8.640e-02 4.140 12.560
49. C3H7(14) + H(6) H2(12) + C3H6(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.7+6.7+7.4
Arrhenius(A=(3090,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 5.85
G298 (kcal/mol) = -4.85
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H7(14), C3H6(21); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 3 C3H7(14)+H(6)=H2(12)+C3H6(21) 3.090e+03 3.240 7.100
50. C3H7(14) + H(6) CCC(10) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = -91.50
! Template reaction: R_Recombination ! Flux pairs: H(6), CCC(10); C3H7(14), CCC(10); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] C3H7(14)+H(6)=CCC(10) 1.000e+14 0.000 0.000
51. C3H6(20) + C2H5(5) C2H4(8) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -58.87
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C2H5(5)=C2H4(8)+C3H7(14) 1.668e+13 -0.192 -0.001
52. C3H6(21) + C2H5(5) C2H4(8) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -62.26
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C2H5(5)=C2H4(8)+C3H7(14) 1.380e+14 -0.350 0.000
53. C2H3(13) + CCC(10) C2H4(8) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.0+5.1+5.8
Arrhenius(A=(4.48919e-10,'m^3/(mol*s)'), n=4.71, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CCC(10), C3H7(14); ! Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 6 C2H3(13)+CCC(10)=C2H4(8)+C3H7(14) 4.489e-04 4.710 3.500
54. C2H4(8) + C3H7(14) C5H11(23) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.6+5.1
Arrhenius(A=(3980,'cm^3/(mol*s)'), n=2.44, Ea=(22.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H11(23); C3H7(14), C5H11(23); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H7(14)=C5H11(23) 3.980e+03 2.440 5.370
55. H2(12) + C3H7(14) CCC(10) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = 5.67
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C3H7(14), CCC(10); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(12)+C3H7(14)=CCC(10)+H(6) 3.840e-03 4.340 9.000
56. C3H7(14) + C3H7(14) C3H6(18) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -64.95
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H7(14)=C3H6(18)+CCC(10) 2.900e+12 0.000 0.000
57. C3H7(14) + C3H7(14) CCC(10) + C3H6(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.5+3.9+4.8
Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = 0.82
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C3H7(14), CCC(10); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C3H7(14)=CCC(10)+C3H6(21) 2.760e-03 4.340 9.200
58. C3H7(14) + C3H7(14) CCCCCC(24) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), CCCCCC(24); C3H7(14), CCCCCC(24); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C3H7(14)=CCCCCC(24) 1.150e+13 0.000 0.000
60. H(6) + C2H2(26) C2H3(13) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(2.28355e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -27.43
G298 (kcal/mol) = -103.03
! Template reaction: R_Recombination ! Flux pairs: C2H2(26), C2H3(13); H(6), C2H3(13); ! Estimated using an average for rate rule [Y_rad;H_rad] ! Multiplied by reaction path degeneracy 2 H(6)+C2H2(26)=C2H3(13) 2.284e+13 0.062 -0.244
62. CH2(7) + C2H4(8) C2H3(13) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.2+6.8+7.2
Arrhenius(A=(115.35,'m^3/(mol*s)'), n=1.705, Ea=(19.1209,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = -0.73
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C2H4(8), C2H3(13); ! Estimated using template [Cd_pri;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] ! Multiplied by reaction path degeneracy 4 CH2(7)+C2H4(8)=C2H3(13)+CH3(4) 1.153e+08 1.705 4.570
63. C2H3(13) + CH3(4) C(3) + C2H2(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+2.1+3.6+4.5
Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=1.87, Ea=(71.7702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 6.95
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C2H3(13), C2H2(26); ! Exact match found for rate rule [X_H;C_methyl] ! Multiplied by reaction path degeneracy 2 C2H3(13)+CH3(4)=C(3)+C2H2(26) 1.620e+06 1.870 17.153
66. C2H2(26) + ethane(1) C2H3(13) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.8+6.0+6.8
Arrhenius(A=(1.53087e-09,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = -11.52
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C2H2(26), C2H3(13); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 12 C2H2(26)+ethane(1)=C2H3(13)+C2H5(5) 1.531e-03 4.900 5.060
67. C2H3(13) + C2H5(5) C4H8(27) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C4H8(27); C2H3(13), C4H8(27); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C2H3(13)+C2H5(5)=C4H8(27) 2.063e+13 0.097 -0.140
69. C2H3(13) + H(6) H2(12) + C2H2(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+4.1+5.4+6.1
Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(58.3505,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = 5.85
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C2H3(13), C2H2(26); ! Exact match found for rate rule [X_H;H_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+H(6)=H2(12)+C2H2(26) 4.800e+08 1.500 13.946
70. C2H5(5) + C2H2(26) C2H3(13) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -72.96
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C2H3(13); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H5(5)+C2H2(26)=C2H3(13)+C2H4(8) 3.336e+13 -0.192 -0.001
72. C2H3(13) + C3H7(14) CCC(10) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -13.38
G298 (kcal/mol) = -62.77
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H7(14)=CCC(10)+C#C(25) 2.277e+06 1.870 -1.110
74. C2H3(13) + C3H7(14) C2H4(8) + C3H6(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.6+4.7+5.4
Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = -9.47
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C2H3(13), C2H4(8); ! Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C2H3(13)+C3H7(14)=C2H4(8)+C3H6(21) 5.400e-04 4.550 3.500
75. CCC(10) + C2H2(26) C2H3(13) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.4+5.5+6.3
Arrhenius(A=(3.732e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = -11.52
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C2H2(26), C2H3(13); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 12 CCC(10)+C2H2(26)=C2H3(13)+C3H7(14) 3.732e-04 4.870 3.500
76. C2H3(13) + C3H7(14) C5H10(29) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C5H10(29); C2H3(13), C5H10(29); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C2H3(13)+C3H7(14)=C5H10(29) 2.063e+13 0.097 -0.140
78. C2H4(8) + C2H2(26) C2H3(13) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+3.5+5.1+6.1
Arrhenius(A=(0.0156041,'m^3/(mol*s)'), n=2.88146, Ea=(63.1053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 4.13
G298 (kcal/mol) = -1.23
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C2H4(8), C2H3(13); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C2H2(26)=C2H3(13)+C2H3(13) 1.560e+04 2.881 15.083
80. C2H(31) + H(6) C#C(25) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Ct_rad/Ct;H_rad]""")
H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -123.49
! Template reaction: R_Recombination ! Flux pairs: C2H(31), C#C(25); H(6), C#C(25); ! Exact match found for rate rule [Ct_rad/Ct;H_rad] C2H(31)+H(6)=C#C(25) 1.810e+14 0.000 0.000
81. CH2(7) + C2H3(13) CH3(4) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.42
S298 (cal/mol*K) = -8.85
G298 (kcal/mol) = -73.78
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C2H3(13), C#C(25); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C2H3(13)=CH3(4)+C#C(25) 3.400e+08 1.500 -0.890
82. C2H(31) + C(3) CH3(4) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.2+6.2
Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -27.42
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C2H(31), C#C(25); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C2H(31)+C(3)=CH3(4)+C#C(25) 1.812e+12 0.000 0.500
84. C2H3(13) + C2H4(9) C2H5(5) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.59
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C2H4(9)=C2H5(5)+C#C(25) 2.589e+11 0.321 1.090
85. C2H(31) + ethane(1) C2H5(5) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C2H(31), C#C(25); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C2H(31)+ethane(1)=C2H5(5)+C#C(25) 3.612e+12 0.000 0.000
86. C2H5(5) + C#C(25) C4H7(33) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.4
Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C4H7(33); C#C(25), C4H7(33); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C#C(25)=C4H7(33) 1.360e+04 2.410 6.200
87. C2H(31) + H2(12) H(6) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.7+6.8
Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -26.32
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C2H(31), C#C(25); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C2H(31)+H2(12)=H(6)+C#C(25) 1.080e+13 0.000 2.170
88. C4H6(34) C2H4(8) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.60
S298 (cal/mol*K) = 22.08
G298 (kcal/mol) = -48.18
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H6(34), C2H4(8); C4H6(34), C#C(25); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H6(34)=C2H4(8)+C#C(25) 1.000e+13 0.000 0.000
89. C2H3(13) + C3H6(20) C3H7(14) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -60.20
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H6(20)=C3H7(14)+C#C(25) 1.295e+11 0.321 1.090
90. C2H3(13) + C3H6(21) C3H7(14) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(4.55368,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.59
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C3H6(21)=C3H7(14)+C#C(25) 4.554e+06 1.870 -1.110
91. C2H(31) + CCC(10) C3H7(14) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C2H(31), C#C(25); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C2H(31)+CCC(10)=C3H7(14)+C#C(25) 1.866e-04 4.870 3.500
92. C3H7(14) + C#C(25) C5H9(35) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.4
Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C5H9(35); C#C(25), C5H9(35); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C#C(25)=C5H9(35) 1.360e+04 2.410 6.200
93. C2H3(13) + C2H2(26) C2H3(13) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -8.60
G298 (kcal/mol) = -74.29
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C2H3(13); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C2H2(26)=C2H3(13)+C#C(25) 2.589e+11 0.321 1.090
94. C2H(31) + C2H4(8) C2H3(13) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.0+5.8+6.2
Arrhenius(A=(194.324,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -21.70
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C2H(31), C#C(25); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C2H(31)+C2H4(8)=C2H3(13)+C#C(25) 1.943e+08 1.441 7.541
95. C2H3(13) + C#C(25) C4H5(36) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.6+5.1+5.4
Arrhenius(A=(251000,'cm^3/(mol*s)'), n=1.9, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -29.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C4H5(36); C#C(25), C4H5(36); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C#C(25)=C4H5(36) 2.510e+05 1.900 2.110
96. C4H4(37) C#C(25) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.55
S298 (cal/mol*K) = 26.66
G298 (kcal/mol) = -44.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C4H4(37), C#C(25); C4H4(37), C#C(25); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C4H4(37)=C#C(25)+C#C(25) 1.000e+13 0.000 0.000
98. C2H3(13) + CH2(2) C3H5(32) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.1
Arrhenius(A=(287528,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -99.50
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H5(32); C2H3(13), C3H5(32); ! Estimated using an average for rate rule [carbene;R_H] ! Multiplied by reaction path degeneracy 4 C2H3(13)+CH2(2)=C3H5(32) 2.875e+11 0.444 -1.216
101. CH3(4) + C2H2(26) C3H5(32) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(1.80132e+07,'m^3/(mol*s)'), n=0.104375, Ea=(-0.173244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -37.80
G298 (kcal/mol) = -90.60
! Template reaction: R_Recombination ! Flux pairs: C2H2(26), C3H5(32); CH3(4), C3H5(32); ! Estimated using an average for rate rule [Y_rad;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(4)+C2H2(26)=C3H5(32) 1.801e+13 0.104 -0.041
102. C3H4(41) + H(6) C3H5(32) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;H_rad]""")
H298 (kcal/mol) = -81.60
S298 (cal/mol*K) = -28.21
G298 (kcal/mol) = -73.19
! Template reaction: R_Recombination ! Flux pairs: C3H4(41), C3H5(32); H(6), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;H_rad] C3H4(41)+H(6)=C3H5(32) 2.920e+13 0.180 0.124
103. C3H4(42) + H(6) C3H5(32) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C3H4(42), C3H5(32); H(6), C3H5(32); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H4(42)+H(6)=C3H5(32) 1.142e+13 0.062 -0.244
106. C3H5(32) + CH3(4) CH2(7) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.1+6.5
Arrhenius(A=(0.00379473,'m^3/(mol*s)'), n=2.695, Ea=(0.18828,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs_pri_rad] + [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -0.43
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.10
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), CH2(7); C3H5(32), C3H6(18); ! Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs_pri_rad] + [CH3_rad_H;Y_rad] for rate rule ! [CH3_rad_H;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+CH3(4)=CH2(7)+C3H6(18) 3.795e+03 2.695 0.045
107. C3H5(32) + CH3(4) C3H4(41) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.9+5.0+5.7
Arrhenius(A=(8.86524e-09,'m^3/(mol*s)'), n=4.34, Ea=(20.2924,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -23.21
S298 (cal/mol*K) = -1.10
G298 (kcal/mol) = -22.88
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;C_methyl] ! Multiplied by reaction path degeneracy 3 C3H5(32)+CH3(4)=C3H4(41)+C(3) 8.865e-03 4.340 4.850
108. C3H5(32) + CH3(4) C3H4(42) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+2.1+3.6+4.4
Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(65.7871,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl]""")
H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(32), C3H4(42); ! Exact match found for rate rule [X_H;C_methyl] C3H5(32)+CH3(4)=C3H4(42)+C(3) 8.100e+05 1.870 15.724
109. C3H5(32) + CH3(4) C4H8(43) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [C_methyl;Cd_pri_rad]""")
H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -40.55
G298 (kcal/mol) = -89.78
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H8(43); C3H5(32), C4H8(43); ! Exact match found for rate rule [C_methyl;Cd_pri_rad] C3H5(32)+CH3(4)=C4H8(43) 7.230e+13 0.000 0.000
112. C3H5(32) + C2H5(5) C3H4(41) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.0+4.1+4.9
Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/OneDe;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -18.31
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C3H5(32), C3H4(41); ! Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/OneDe;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C2H5(5)=C3H4(41)+ethane(1) 6.331e-04 4.436 5.225
113. C3H4(42) + ethane(1) C3H5(32) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.5+5.7+6.5
Arrhenius(A=(7.65434e-10,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H4(42), C3H5(32); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+ethane(1)=C3H5(32)+C2H5(5) 7.654e-04 4.900 5.060
114. C3H5(32) + C2H5(5) C5H10(44) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H10(44); C3H5(32), C5H10(44); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C3H5(32)+C2H5(5)=C5H10(44) 2.063e+13 0.097 -0.140
117. C3H5(32) + H(6) C3H4(41) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+6.0+7.0+7.6
Arrhenius(A=(3.74013e-07,'m^3/(mol*s)'), n=4.34, Ea=(11.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -22.61
S298 (cal/mol*K) = 4.61
G298 (kcal/mol) = -23.98
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;H_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+H(6)=C3H4(41)+H2(12) 3.740e-01 4.340 2.750
118. C3H5(32) + H(6) C3H4(42) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.1+5.3+6.0
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(52.3674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad]""")
H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(32), C3H4(42); ! Exact match found for rate rule [X_H;H_rad] C3H5(32)+H(6)=C3H4(42)+H2(12) 2.400e+08 1.500 12.516
120. C3H4(41) + C2H5(5) C3H5(32) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -45.57
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -43.13
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(32); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C2H5(5)=C3H5(32)+C2H4(8) 6.870e+13 -0.350 -0.130
122. C3H5(32) + C2H4(8) C5H9(45) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.3+5.8+6.2
Arrhenius(A=(28600,'cm^3/(mol*s)'), n=2.41, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.25
S298 (cal/mol*K) = -32.05
G298 (kcal/mol) = -25.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H9(45); C3H5(32), C5H9(45); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C2H4(8)=C5H9(45) 2.860e+04 2.410 1.800
124. C3H5(32) + C3H7(14) C#CC(38) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -65.27
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C3H5(32)+C3H7(14)=C#CC(38)+CCC(10) 1.138e+06 1.870 -1.110
126. C3H5(32) + C3H7(14) C3H6(18) + C3H6(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H7(14)=C3H6(18)+C3H6(21) 2.124e-02 4.340 3.400
127. C3H5(32) + C3H7(14) C3H4(41) + CCC(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.0+4.1+4.9
Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -18.31
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H5(32), C3H4(41); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H7(14)=C3H4(41)+CCC(10) 6.331e-04 4.436 5.225
128. C3H4(42) + CCC(10) C3H5(32) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H4(42), C3H5(32); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+CCC(10)=C3H5(32)+C3H7(14) 1.866e-04 4.870 3.500
129. C3H5(32) + C3H7(14) C6H12(46) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H12(46); C3H5(32), C6H12(46); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C3H5(32)+C3H7(14)=C6H12(46) 2.063e+13 0.097 -0.140
132. C3H6(18) + C2H2(26) C3H5(32) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.2+4.8+5.8
Arrhenius(A=(0.00780203,'m^3/(mol*s)'), n=2.88146, Ea=(63.1053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H6(18), C3H5(32); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C2H2(26)=C3H5(32)+C2H3(13) 7.802e+03 2.881 15.083
133. C3H5(32) + C2H3(13) C3H4(41) + C2H4(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.3+5.2+5.8
Arrhenius(A=(2.27125e-09,'m^3/(mol*s)'), n=4.445, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;Cd_Cd\H2_pri_rad] + [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -29.60
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -28.60
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H5(32), C3H4(41); ! Estimated using average of templates [C_pri;Cd_Cd\H2_pri_rad] + [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C2H3(13)=C3H4(41)+C2H4(8) 2.271e-03 4.445 1.900
134. C3H5(32) + C2H3(13) C3H4(42) + C2H4(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.9+4.7+5.3
Arrhenius(A=(2.9508e-08,'m^3/(mol*s)'), n=3.92667, Ea=(6.95939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H5(32), C3H4(42); ! Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad] C3H5(32)+C2H3(13)=C3H4(42)+C2H4(8) 2.951e-02 3.927 1.663
135. C3H5(32) + C2H3(13) C5H8(47) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")
H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -45.24
G298 (kcal/mol) = -103.67
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H8(47); C3H5(32), C5H8(47); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C3H5(32)+C2H3(13)=C5H8(47) 7.230e+13 0.000 0.000
136. C3H4(41) + C2H3(13) C3H5(32) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.25
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -44.46
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(32); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C2H3(13)=C3H5(32)+C#C(25) 2.277e+06 1.870 -1.110
137. C2H(31) + C3H6(18) C3H5(32) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.5+5.9
Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -20.87
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H6(18), C3H5(32); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C2H(31)+C3H6(18)=C3H5(32)+C#C(25) 9.716e+07 1.441 7.541
138. C3H5(32) + C#C(25) C5H7(48) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.6+5.1+5.4
Arrhenius(A=(251000,'cm^3/(mol*s)'), n=1.9, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -29.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H7(48); C3H5(32), C5H7(48); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C#C(25)=C5H7(48) 2.510e+05 1.900 2.110
140. C3H5(32) + C3H5(32) C3H4(41) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.9+5.7+6.3
Arrhenius(A=(9.55296e-09,'m^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -29.60
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -29.42
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H5(32), C3H6(18); ! Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(32)=C3H4(41)+C3H6(18) 9.553e-03 4.340 0.300
141. C3H5(32) + C3H5(32) C3H4(42) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(42); C3H5(32), C3H6(18); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad] C3H5(32)+C3H5(32)=C3H4(42)+C3H6(18) 1.000e+00 3.520 -7.480
142. C3H5(32) + C3H5(32) C6H10(49) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")
H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -46.62
G298 (kcal/mol) = -103.26
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H10(49); C3H5(32), C6H10(49); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C3H5(32)+C3H5(32)=C6H10(49) 7.230e+13 0.000 0.000
144. C4H7(28) C4H7(51) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+4.4+6.8+8.1
Arrhenius(A=(6.6e+07,'s^-1'), n=1.08, Ea=(30.4,'kcal/mol','+|-',1), T0=(1,'K'), comment="""Matched reaction 15 C_CCCJ <=> cyclobutyl in Intra_R_Add_Endocyclic/training""")
H298 (kcal/mol) = 2.39
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = 3.89
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C4H7(28), C4H7(51); ! Matched reaction 15 C_CCCJ <=> cyclobutyl in Intra_R_Add_Endocyclic/training C4H7(28)=C4H7(51) 6.600e+07 1.080 30.400
147. C4H7(53) C4H7(28) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+5.1+8.0+9.5
Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS;Cd_rad_out_double;Cs_H_out_2H] for rate rule [R3H_SS_Cs;Cd_rad_out_double;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38
! Template reaction: intra_H_migration ! Flux pairs: C4H7(53), C4H7(28); ! Estimated using template [R3H_SS;Cd_rad_out_double;Cs_H_out_2H] for rate rule [R3H_SS_Cs;Cd_rad_out_double;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C4H7(53)=C4H7(28) 2.304e+09 1.240 36.300
148. C4H7(33) C4H7(28) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+6.4+8.2+9.2
Arrhenius(A=(6.64506e+06,'s^-1'), n=1.41222, Ea=(89.2192,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: intra_H_migration ! Flux pairs: C4H7(33), C4H7(28); ! Estimated using template [R4H_RSS;Y_rad_out;Cs_H_out_2H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C4H7(33)=C4H7(28) 6.645e+06 1.412 21.324
149. C2H3(13) + C2H4(9) C4H7(28) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.76856e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -41.50
G298 (kcal/mol) = -87.96
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C4H7(28); C2H4(9), C4H7(28); ! Estimated using an average for rate rule [Cd_pri_rad;Y_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C2H4(9)=C4H7(28) 7.769e+13 0.000 0.000
150. H(6) + C4H6(54) C4H7(28) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -72.19
S298 (cal/mol*K) = -17.90
G298 (kcal/mol) = -66.85
! Template reaction: R_Recombination ! Flux pairs: C4H6(54), C4H7(28); H(6), C4H7(28); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(54)=C4H7(28) 1.142e+13 0.062 -0.244
151. H(6) + C4H6(55) C4H7(28) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/NonDe;H_rad]""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C4H6(55), C4H7(28); H(6), C4H7(28); ! Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/NonDe;H_rad] H(6)+C4H6(55)=C4H7(28) 3.479e+13 0.000 0.000
152. C4H6(34) + H(6) C4H7(28) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;H_rad]""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61
! Template reaction: R_Recombination ! Flux pairs: C4H6(34), C4H7(28); H(6), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;H_rad] C4H6(34)+H(6)=C4H7(28) 1.210e+14 0.000 0.000
153. C4H7(56) C4H7(28) 1,2-Birad_to_alkene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.262e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_10] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -10.23
G298 (kcal/mol) = -62.14
! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C4H7(56), C4H7(28); ! Exact match found for rate rule [Y_12_10] ! Multiplied by reaction path degeneracy 2 C4H7(56)=C4H7(28) 1.262e+08 0.000 0.000
154. C4H8(16) + C2H5(5) C4H7(28) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -65.31
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C2H5(5)=C4H7(28)+ethane(1) 5.800e+12 0.000 0.000
155. C2H5(5) + C4H8(57) C4H7(28) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -61.73
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H8(57)=C4H7(28)+ethane(1) 6.900e+13 -0.350 0.000
156. C4H7(28) + ethane(1) C2H5(5) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.4+4.9+5.9
Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H7(28), C4H8(27); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C4H7(28)+ethane(1)=C2H5(5)+C4H8(27) 1.926e-05 5.280 7.780
158. CH2(7) + C4H8(16) CH3(4) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.51
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -76.32
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(16), C4H7(28); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 CH2(7)+C4H8(16)=CH3(4)+C4H7(28) 7.240e+12 0.000 0.000
159. CH2(7) + C4H8(57) CH3(4) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -74.86
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -72.75
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(57), C4H7(28); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H8(57)=CH3(4)+C4H7(28) 9.030e+13 0.000 0.000
160. CH2(7) + C4H8(27) CH3(4) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.7+7.2
Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs;CH2_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = -10.61
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H8(27)=CH3(4)+C4H7(28) 2.850e+03 3.050 3.123
161. CH3(4) + C4H7(28) C(3) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(4)+C4H7(28)=C(3)+C4H6(55) 9.150e-03 4.340 8.400
162. C4H6(34) + C(3) CH3(4) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.1+5.3+6.1
Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -6.54
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(34), C4H7(28); ! Estimated using template [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C(3)=CH3(4)+C4H7(28) 2.236e-02 4.340 5.700
163. CH3(4) + C4H7(28) C5H10(58) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.6+5.2
Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH]""")
H298 (kcal/mol) = -22.42
S298 (cal/mol*K) = -34.23
G298 (kcal/mol) = -12.22
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(58); C4H7(28), C5H10(58); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH] CH3(4)+C4H7(28)=C5H10(58) 1.000e+04 2.410 7.110
164. CH3(4) + C4H7(28) C5H10(59) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.4+5.2+5.7
Arrhenius(A=(21000,'cm^3/(mol*s)'), n=2.41, Ea=(22.2589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-HHH]""")
H298 (kcal/mol) = -23.63
S298 (cal/mol*K) = -30.36
G298 (kcal/mol) = -14.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(59); C4H7(28), C5H10(59); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-HHH] CH3(4)+C4H7(28)=C5H10(59) 2.100e+04 2.410 5.320
165. CH3(4) + C4H7(28) C5H10(29) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -76.79
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(29); C4H7(28), C5H10(29); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] CH3(4)+C4H7(28)=C5H10(29) 3.370e+13 0.000 0.000
167. C2H5(5) + C4H7(28) C2H4(8) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -61.85
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(28), C4H8(27); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(28)=C2H4(8)+C4H8(27) 6.900e+13 -0.350 0.000
168. C2H4(9) + C4H8(16) C2H5(5) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.2+7.3+7.4
Arrhenius(A=(945354,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -66.13
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C2H4(9)+C4H8(16)=C2H5(5)+C4H7(28) 9.454e+11 0.419 0.065
169. C2H4(9) + C4H8(57) C2H5(5) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -62.56
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C4H8(57)=C2H5(5)+C4H7(28) 3.336e+13 -0.192 -0.001
170. C4H6(55) + ethane(1) C2H5(5) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs;Cd_Cd\H2_rad/Cs] for rate rule [C/H3/Cs\H3;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(55), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_Cd\H2_rad/Cs] for rate rule [C/H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C4H6(55)+ethane(1)=C2H5(5)+C4H7(28) 1.866e-04 4.870 3.500
171. C4H6(34) + ethane(1) C2H5(5) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.9+5.9+6.6
Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(34), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+ethane(1)=C2H5(5)+C4H7(28) 4.248e-02 4.340 3.400
172. C2H5(5) + C4H7(28) C6H12(60) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(60); C4H7(28), C6H12(60); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C2H5(5)+C4H7(28)=C6H12(60) 1.020e+03 2.410 6.540
173. C2H5(5) + C4H7(28) C6H12(61) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")
H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(61); C4H7(28), C6H12(61); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C2H5(5)+C4H7(28)=C6H12(61) 2.130e+03 2.410 4.750
174. C2H5(5) + C4H7(28) C6H12(62) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(62); C4H7(28), C6H12(62); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C2H5(5)+C4H7(28)=C6H12(62) 1.150e+13 0.000 0.000
175. C4H8(16) + CH3(4) C(3) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.6+6.6
Arrhenius(A=(4.6e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.55
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -69.88
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+CH3(4)=C(3)+C4H7(28) 4.600e+13 -0.320 0.000
176. CH3(4) + C4H8(57) C(3) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.7+6.6
Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -68.90
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -66.31
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH3(4)+C4H8(57)=C(3)+C4H7(28) 6.570e+14 -0.680 0.000
177. CH3(4) + C4H8(27) C(3) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.6+4.0+4.9
Arrhenius(A=(2.244e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_methyl] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = -4.16
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;C_methyl] ! Multiplied by reaction path degeneracy 3 CH3(4)+C4H8(27)=C(3)+C4H7(28) 2.244e-05 4.990 8.000
179. H(6) + C4H7(28) H2(12) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(6)+C4H7(28)=H2(12)+C4H6(55) 3.860e-01 4.340 6.300
180. C4H6(34) + H2(12) H(6) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.5+6.0+6.3
Arrhenius(A=(0.00013755,'m^3/(mol*s)'), n=3.04, Ea=(-5.1254,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cd\H\Cs_pri_rad] + [H2;Cd_pri_rad] for rate rule [H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -5.20
G298 (kcal/mol) = -5.44
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H6(34), C4H7(28); ! Estimated using average of templates [X_H;Cd_Cd\H\Cs_pri_rad] + [H2;Cd_pri_rad] for rate rule [H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+H2(12)=H(6)+C4H7(28) 1.375e+02 3.040 -1.225
181. H(6) + C4H7(28) C4H8(16) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.7+7.1+7.4
Arrhenius(A=(1.17e+08,'cm^3/(mol*s)'), n=1.68, Ea=(8.49352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]""")
H298 (kcal/mol) = -33.26
S298 (cal/mol*K) = -23.69
G298 (kcal/mol) = -26.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(16); C4H7(28), C4H8(16); ! Exact match found for rate rule [Cds-CsH_Cds-HH;HJ] H(6)+C4H7(28)=C4H8(16) 1.170e+08 1.680 2.030
182. H(6) + C4H7(28) C4H8(57) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.1+7.4+7.6
Arrhenius(A=(3.36e+08,'cm^3/(mol*s)'), n=1.56, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), comment="""Cds-HH_Cds-CsH;HJ from training reaction 10 Exact match found for rate rule [Cds-HH_Cds-CsH;HJ]""")
H298 (kcal/mol) = -35.91
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -29.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(57); C4H7(28), C4H8(57); ! Cds-HH_Cds-CsH;HJ from training reaction 10 ! Exact match found for rate rule [Cds-HH_Cds-CsH;HJ] H(6)+C4H7(28)=C4H8(57) 3.360e+08 1.560 0.600
183. H(6) + C4H7(28) C4H8(27) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -30.83
G298 (kcal/mol) = -91.91
! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(27); C4H7(28), C4H8(27); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] H(6)+C4H7(28)=C4H8(27) 1.000e+14 0.000 0.000
184. C2H3(13) + C4H8(16) C2H4(8) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -75.60
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(28); C4H8(16), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C4H8(16)=C2H4(8)+C4H7(28) 4.840e+12 0.000 0.000
185. C2H3(13) + C4H8(57) C2H4(8) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -10.96
G298 (kcal/mol) = -72.03
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(28); C4H8(57), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H3(13)+C4H8(57)=C2H4(8)+C4H7(28) 4.560e+14 -0.700 0.000
186. C2H5(5) + C4H6(54) C2H4(8) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -36.16
S298 (cal/mol*K) = 2.11
G298 (kcal/mol) = -36.79
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(54)=C2H4(8)+C4H7(28) 1.668e+13 -0.192 -0.001
187. C4H6(34) + C2H5(5) C2H4(8) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C2H5(5)=C2H4(8)+C4H7(28) 4.560e+14 -0.700 0.000
188. C2H3(13) + C4H8(27) C2H4(8) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.6+4.7+5.4
Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -9.88
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C2H3(13)+C4H8(27)=C2H4(8)+C4H7(28) 5.400e-04 4.550 3.500
189. C2H4(8) + C4H7(28) C6H11(63) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.6+5.1
Arrhenius(A=(3980,'cm^3/(mol*s)'), n=2.44, Ea=(22.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(63); C4H7(28), C6H11(63); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(28)=C6H11(63) 3.980e+03 2.440 5.370
190. C6H11(64) C2H4(8) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.81
S298 (cal/mol*K) = 23.62
G298 (kcal/mol) = -49.85
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(64), C2H4(8); C6H11(64), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(64)=C2H4(8)+C4H7(28) 1.000e+13 0.000 0.000
191. C6H11(65) C2H4(8) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -44.82
S298 (cal/mol*K) = 27.49
G298 (kcal/mol) = -53.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(65), C2H4(8); C6H11(65), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(65)=C2H4(8)+C4H7(28) 2.000e+13 0.000 0.000
192. C2H4(8) + C4H7(28) C6H11(66) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2-3.6-0.5+1.1
Arrhenius(A=(8.304e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -18.03
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -5.38
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(66); C4H7(28), C6H11(66); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 12 C2H4(8)+C4H7(28)=C6H11(66) 8.304e+11 0.000 43.720
193. C4H8(16) + H(6) H2(12) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.448e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -70.95
S298 (cal/mol*K) = 0.09
G298 (kcal/mol) = -70.98
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(16), C4H7(28); ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+H(6)=H2(12)+C4H7(28) 1.448e+13 0.000 0.000
194. H(6) + C4H8(57) H2(12) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.166e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = -67.41
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(57), C4H7(28); ! Exact match found for rate rule [H_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 H(6)+C4H8(57)=H2(12)+C4H7(28) 2.166e+13 0.000 0.000
195. H(6) + C4H8(27) H2(12) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.7+6.7+7.4
Arrhenius(A=(3090,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cs;H_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 7.23
G298 (kcal/mol) = -5.26
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;H_rad] ! Multiplied by reaction path degeneracy 3 H(6)+C4H8(27)=H2(12)+C4H7(28) 3.090e+03 3.240 7.100
196. C3H7(14) + C4H7(28) C4H6(30) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -15.21
G298 (kcal/mol) = -67.27
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(28)=C4H6(30)+CCC(10) 2.900e+12 0.000 0.000
197. C3H7(14) + C4H7(28) C3H6(18) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -65.36
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(28), C4H8(27); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(28)=C3H6(18)+C4H8(27) 2.900e+12 0.000 0.000
198. C3H6(20) + C4H8(16) C3H7(14) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -62.74
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(16)=C3H7(14)+C4H7(28) 4.727e+11 0.419 0.065
199. C3H6(20) + C4H8(57) C3H7(14) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -62.54
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -59.17
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H8(57)=C3H7(14)+C4H7(28) 1.668e+13 -0.192 -0.001
200. C4H8(16) + C3H6(21) C3H7(14) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.16e+13,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -66.13
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C3H6(21)=C3H7(14)+C4H7(28) 1.160e+13 0.000 0.000
201. C3H6(21) + C4H8(57) C3H7(14) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -62.56
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C4H8(57)=C3H7(14)+C4H7(28) 1.380e+14 -0.350 0.000
202. C3H6(21) + C4H8(27) C3H7(14) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.8+4.2+5.1
Arrhenius(A=(0.00552,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C4H8(27), C4H7(28); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C4H8(27)=C3H7(14)+C4H7(28) 5.520e-03 4.340 9.200
203. C3H7(14) + C4H7(28) CCC(10) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(28), C4H6(55); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H7(14)+C4H7(28)=CCC(10)+C4H6(55) 1.280e-03 4.340 9.700
204. C4H6(34) + CCC(10) C3H7(14) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H6(34), C4H7(28); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+CCC(10)=C3H7(14)+C4H7(28) 1.866e-04 4.870 3.500
205. C3H7(14) + C4H7(28) C7H14(67) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(67); C4H7(28), C7H14(67); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H7(14)+C4H7(28)=C7H14(67) 1.020e+03 2.410 6.540
206. C3H7(14) + C4H7(28) C7H14(68) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")
H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(68); C4H7(28), C7H14(68); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C3H7(14)+C4H7(28)=C7H14(68) 2.130e+03 2.410 4.750
207. C3H7(14) + C4H7(28) C7H14(69) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(69); C4H7(28), C7H14(69); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C4H7(28)=C7H14(69) 1.150e+13 0.000 0.000
209. C2H3(13) + C4H7(28) C4H8(27) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -63.18
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(28), C4H8(27); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H7(28)=C4H8(27)+C#C(25) 2.277e+06 1.870 -1.110
210. C4H8(16) + C2H2(26) C2H3(13) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.2+7.3+7.4
Arrhenius(A=(945354,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -76.83
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(28); C4H8(16), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C2H2(26)=C2H3(13)+C4H7(28) 9.454e+11 0.419 0.065
211. C4H8(57) + C2H2(26) C2H3(13) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -73.26
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(28); C4H8(57), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H8(57)+C2H2(26)=C2H3(13)+C4H7(28) 3.336e+13 -0.192 -0.001
212. C4H8(27) + C2H2(26) C2H3(13) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.4+4.8+5.6
Arrhenius(A=(0.00142848,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(27), C4H7(28); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C4H8(27)+C2H2(26)=C2H3(13)+C4H7(28) 1.428e+03 2.928 11.470
213. C2H3(13) + C4H7(28) C2H4(8) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(28), C4H6(55); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad] C2H3(13)+C4H7(28)=C2H4(8)+C4H6(55) 8.420e-01 3.500 9.670
214. C4H6(34) + C2H4(8) C2H3(13) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.3+5.5+6.2
Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C4H6(34), C4H7(28); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C2H4(8)=C2H3(13)+C4H7(28) 3.700e-02 4.340 6.100
215. C2H3(13) + C4H7(28) C6H10(70) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.4+5.0+5.4
Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")
H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -23.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(70); C4H7(28), C6H10(70); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C2H3(13)+C4H7(28)=C6H10(70) 6.870e+03 2.410 3.280
216. C2H3(13) + C4H7(28) C6H10(71) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H]""")
H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -25.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(71); C4H7(28), C6H10(71); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H] C2H3(13)+C4H7(28)=C6H10(71) 1.440e+04 2.410 1.490
217. C2H3(13) + C4H7(28) C6H10(72) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -44.25
G298 (kcal/mol) = -87.14
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(72); C4H7(28), C6H10(72); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C2H3(13)+C4H7(28)=C6H10(72) 2.063e+13 0.097 -0.140
218. C2H3(13) + C4H6(54) C4H7(28) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.84
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -38.12
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(54)=C4H7(28)+C#C(25) 1.295e+11 0.321 1.090
219. C4H6(34) + C2H3(13) C4H7(28) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C2H3(13)=C4H7(28)+C#C(25) 6.447e+06 1.902 -1.131
220. C2H(31) + C4H8(27) C4H7(28) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -31.58
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C2H(31)+C4H8(27)=C4H7(28)+C#C(25) 1.806e+12 0.000 0.000
221. C4H7(28) + C#C(25) C6H9(73) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.4
Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(73); C4H7(28), C6H9(73); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C#C(25)=C6H9(73) 1.360e+04 2.410 6.200
222. C6H9(74) C4H7(28) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.72
S298 (cal/mol*K) = 22.89
G298 (kcal/mol) = -48.55
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(74), C#C(25); C6H9(74), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(74)=C4H7(28)+C#C(25) 1.000e+13 0.000 0.000
223. C6H9(75) C4H7(28) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.38
S298 (cal/mol*K) = 26.76
G298 (kcal/mol) = -50.36
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(75), C#C(25); C6H9(75), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(75)=C4H7(28)+C#C(25) 1.000e+13 0.000 0.000
225. C3H5(32) + C4H7(28) C#CC(38) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -65.68
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(28), C4H8(27); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C3H5(32)+C4H7(28)=C#CC(38)+C4H8(27) 1.138e+06 1.870 -1.110
226. C3H4(41) + C4H8(16) C3H5(32) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -48.34
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -47.00
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(28); C4H8(16), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C4H8(16)=C3H5(32)+C4H7(28) 5.800e+12 0.000 -0.130
227. C3H4(41) + C4H8(57) C3H5(32) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -45.69
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -43.43
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(28); C4H8(57), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C4H8(57)=C3H5(32)+C4H7(28) 6.870e+13 -0.350 -0.130
228. C3H5(32) + C4H7(28) C3H4(41) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.0+4.1+4.9
Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -18.72
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(28), C4H8(27); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H7(28)=C3H4(41)+C4H8(27) 6.331e-04 4.436 5.225
229. C3H4(42) + C4H8(27) C3H5(32) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(0.000714241,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(27), C4H7(28); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H8(27)=C3H5(32)+C4H7(28) 7.142e+02 2.928 11.470
230. C3H5(32) + C4H7(28) C3H6(18) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(28), C4H6(55); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C3H5(32)+C4H7(28)=C3H6(18)+C4H6(55) 8.420e-01 3.500 9.670
231. C3H5(32) + C4H7(28) C4H6(34) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+5.9
Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(28), C4H6(34); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H7(28)=C4H6(34)+C3H6(18) 1.850e-02 4.340 6.100
232. C3H5(32) + C4H7(28) C7H12(76) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.4+5.0+5.4
Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")
H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -23.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(76); C4H7(28), C7H12(76); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C3H5(32)+C4H7(28)=C7H12(76) 6.870e+03 2.410 3.280
233. C3H5(32) + C4H7(28) C7H12(77) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H]""")
H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -25.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(77); C4H7(28), C7H12(77); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H] C3H5(32)+C4H7(28)=C7H12(77) 1.440e+04 2.410 1.490
234. C3H5(32) + C4H7(28) C7H12(78) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(78); C4H7(28), C7H12(78); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C3H5(32)+C4H7(28)=C7H12(78) 2.063e+13 0.097 -0.140
235. C4H7(28) + C4H7(28) C4H6(30) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -13.84
G298 (kcal/mol) = -67.68
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C4H6(30)+C4H8(27) 2.900e+12 0.000 0.000
236. C4H8(16) + C4H6(54) C4H7(28) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -38.93
S298 (cal/mol*K) = 5.79
G298 (kcal/mol) = -40.66
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(54)=C4H7(28)+C4H7(28) 4.727e+11 0.419 0.065
237. C4H6(54) + C4H8(57) C4H7(28) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -36.28
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -37.09
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(28); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(54)+C4H8(57)=C4H7(28)+C4H7(28) 1.668e+13 -0.192 -0.001
238. C4H6(34) + C4H8(16) C4H7(28) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C4H8(16)=C4H7(28)+C4H7(28) 4.840e+12 0.000 0.000
239. C4H6(34) + C4H8(57) C4H7(28) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(28); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C4H8(57)=C4H7(28)+C4H7(28) 4.560e+14 -0.700 0.000
240. C4H7(28) + C4H7(28) C4H6(55) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(28), C4H8(27); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(28)+C4H7(28)=C4H6(55)+C4H8(27) 1.280e-03 4.340 9.700
241. C4H6(34) + C4H8(27) C4H7(28) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(27), C4H7(28); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C4H8(27)=C4H7(28)+C4H7(28) 2.124e-02 4.340 3.400
242. C4H7(28) + C4H7(28) C8H14(79) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(79); C4H7(28), C8H14(79); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(28)+C4H7(28)=C8H14(79) 1.020e+03 2.410 6.540
243. C4H7(28) + C4H7(28) C8H14(80) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")
H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(80); C4H7(28), C8H14(80); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C4H7(28)+C4H7(28)=C8H14(80) 2.130e+03 2.410 4.750
244. C8H14(81) C4H7(28) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.93
S298 (cal/mol*K) = 25.82
G298 (kcal/mol) = -50.63
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(81), C4H7(28); C8H14(81), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(81)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000
245. C8H14(82) C4H7(28) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.94
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -53.38
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(82), C4H7(28); C8H14(82), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(82)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000
246. C8H14(83) C4H7(28) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.95
S298 (cal/mol*K) = 33.55
G298 (kcal/mol) = -56.95
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(83), C4H7(28); C8H14(83), C4H7(28); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(83)=C4H7(28)+C4H7(28) 1.000e+13 0.000 0.000
247. C4H7(28) + C4H7(28) C8H14(84) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -48.80
G298 (kcal/mol) = -2.96
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(84); C4H7(28), C8H14(84); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C8H14(84) 1.384e+11 0.000 43.720
248. C4H7(28) + C4H7(28) C8H14(85) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = -48.80
G298 (kcal/mol) = -2.96
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(85); C4H7(28), C8H14(85); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(28)+C4H7(28)=C8H14(85) 1.384e+11 0.000 43.720
249. C4H7(28) + C4H7(28) C8H14(86) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(86); C4H7(28), C8H14(86); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(28)+C4H7(28)=C8H14(86) 1.150e+13 0.000 0.000
250. H(6) + C4H6(87) C4H7(50) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.2+6.7+7.0
Arrhenius(A=(7.2e+07,'cm^3/(mol*s)'), n=1.64, Ea=(11.1294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ]""")
H298 (kcal/mol) = -45.54
S298 (cal/mol*K) = -21.28
G298 (kcal/mol) = -39.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(87), C4H7(50); H(6), C4H7(50); ! Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ] H(6)+C4H6(87)=C4H7(50) 7.200e+07 1.640 2.660
251. C3H5(40) + CH2(2) C4H7(50) 1+2_Cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+7.7+7.6+7.5
Arrhenius(A=(5.36e+09,'m^3/(mol*s)'), n=-0.669667, Ea=(-0.407382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;mb_db] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -88.72
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = -77.84
! Template reaction: 1+2_Cycloaddition ! Flux pairs: C3H5(40), C4H7(50); CH2(2), C4H7(50); ! Estimated using an average for rate rule [carbene;mb_db] ! Multiplied by reaction path degeneracy 4 C3H5(40)+CH2(2)=C4H7(50) 5.360e+15 -0.670 -0.097
252. C4H7(50) C4H7(88) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+2.4+5.9+7.7
Arrhenius(A=(1.14e+10,'s^-1'), n=0.81, Ea=(192.882,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3]""")
H298 (kcal/mol) = -4.60
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = -5.05
! Template reaction: intra_H_migration ! Flux pairs: C4H7(50), C4H7(88); ! Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3] C4H7(50)=C4H7(88) 1.140e+10 0.810 46.100
253. C4H7(89) C4H7(50) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+3.9+7.3+9.0
Arrhenius(A=(2.67539e+07,'s^-1'), n=1.84, Ea=(172.799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_1H;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_2H] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -4.66
! Template reaction: intra_H_migration ! Flux pairs: C4H7(89), C4H7(50); ! Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H] + [R3H_SS_Cs;C_rad_out_1H;Cs_H_out_2H] + ! [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(89)=C4H7(50) 2.675e+07 1.840 41.300
254. H(6) + C4H6(90) C4H7(50) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -96.50
S298 (cal/mol*K) = -32.66
G298 (kcal/mol) = -86.77
! Template reaction: R_Recombination ! Flux pairs: C4H6(90), C4H7(50); H(6), C4H7(50); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(90)=C4H7(50) 1.142e+13 0.062 -0.244
255. H(6) + C4H6(91) C4H7(50) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;H_rad]""")
H298 (kcal/mol) = -106.00
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -96.49
! Template reaction: R_Recombination ! Flux pairs: C4H6(91), C4H7(50); H(6), C4H7(50); ! Exact match found for rate rule [C_rad/H/NonDeC;H_rad] H(6)+C4H6(91)=C4H7(50) 2.000e+13 0.000 0.000
256. C4H7(56) C4H7(50) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.8+13.9+14.0
Arrhenius(A=(1.18842e+14,'s^-1'), n=0.0123667, Ea=(5.39457,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;Y_rad_out;Cpri_rad_out_2H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -59.51
S298 (cal/mol*K) = -16.53
G298 (kcal/mol) = -54.59
! Template reaction: Birad_recombination ! Flux pairs: C4H7(56), C4H7(50); ! Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;Y_rad_out;Cpri_rad_out_2H] ! Multiplied by reaction path degeneracy 2 C4H7(56)=C4H7(50) 1.188e+14 0.012 1.289
257. C4H7(92) C4H7(50) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+11.4+11.5+11.6
Arrhenius(A=(4.43382e+11,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -59.92
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -56.69
! Template reaction: Birad_recombination ! Flux pairs: C4H7(92), C4H7(50); ! Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(92)=C4H7(50) 4.434e+11 0.048 1.933
258. C4H7(50) + ethane(1) C2H5(5) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.4+4.9+5.9
Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.08
G298 (kcal/mol) = -0.32
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H7(50), CC1CC1(93); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C4H7(50)+ethane(1)=C2H5(5)+CC1CC1(93) 1.926e-05 5.280 7.780
259. CH3(4) + C4H7(50) C(3) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.8+5.8+5.7
Arrhenius(A=(6.02e+12,'cm^3/(mol*s)','*|/',2), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -59.27
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -56.88
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_methyl;C/H/NdNd_Csrad] CH3(4)+C4H7(50)=C(3)+C4H6(87) 6.020e+12 -0.320 0.000
260. CH2(7) + CC1CC1(93) CH3(4) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.7+7.2
Arrhenius(A=(2850,'cm^3/(mol*s)'), n=3.05, Ea=(13.0666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\TwoNonDe;CH2_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs\TwoNonDe;CH2_triplet] ! Multiplied by reaction path degeneracy 3 CH2(7)+CC1CC1(93)=CH3(4)+C4H7(50) 2.850e+03 3.050 3.123
261. C(3) + C4H6(91) CH3(4) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.7+3.3+4.2
Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -1.19
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(91), C4H7(50); ! Exact match found for rate rule [C_methane;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C(3)+C4H6(91)=CH3(4)+C4H7(50) 7.240e-04 4.400 10.790
262. CH3(4) + C4H7(50) C5H10(94) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -40.67
G298 (kcal/mol) = -76.70
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(94); C4H7(50), C5H10(94); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] CH3(4)+C4H7(50)=C5H10(94) 3.370e+13 0.000 0.000
263. C2H5(5) + C4H7(50) C4H6(87) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -52.31
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C2H5(5)+C4H7(50)=C4H6(87)+ethane(1) 8.430e+11 0.000 0.000
264. C2H5(5) + C4H7(50) C2H4(8) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -11.12
G298 (kcal/mol) = -61.76
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(50)=C2H4(8)+CC1CC1(93) 6.900e+13 -0.350 0.000
265. C4H6(91) + ethane(1) C2H5(5) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+2.7+4.1+5.0
Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;C_rad/H/NonDeC] for rate rule [C/H3/Cs\H3;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = 0.28
G298 (kcal/mol) = -4.98
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(91), C4H7(50); ! Estimated using template [C/H3/Cs;C_rad/H/NonDeC] for rate rule [C/H3/Cs\H3;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H6(91)+ethane(1)=C2H5(5)+C4H7(50) 6.360e-03 4.340 9.900
266. C2H5(5) + C4H7(50) C6H12(95) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(95); C4H7(50), C6H12(95); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C2H5(5)+C4H7(50)=C6H12(95) 1.150e+13 0.000 0.000
267. C(3) + C4H7(50) CH3(4) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = 4.25
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C(3)+C4H7(50)=CH3(4)+CC1CC1(93) 8.640e-02 4.140 12.560
268. H(6) + C4H7(50) H2(12) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.808e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.67
S298 (cal/mol*K) = -2.32
G298 (kcal/mol) = -57.98
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H7(50), C4H6(87); ! Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] ! Multiplied by reaction path degeneracy 2 H(6)+C4H7(50)=H2(12)+C4H6(87) 1.808e+12 0.000 0.000
269. H(6) + C4H7(50) H2(12) + C4H6(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.3+7.4+8.0
Arrhenius(A=(1.356,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;H_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 1.79
S298 (cal/mol*K) = 8.32
G298 (kcal/mol) = -0.69
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(50), C4H6(91); ! Exact match found for rate rule [C/H2/NonDeC;H_rad] ! Multiplied by reaction path degeneracy 4 H(6)+C4H7(50)=H2(12)+C4H6(91) 1.356e+00 4.340 3.800
270. H(6) + C4H7(50) CC1CC1(93) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -31.13
G298 (kcal/mol) = -91.82
! Template reaction: R_Recombination ! Flux pairs: H(6), CC1CC1(93); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] H(6)+C4H7(50)=CC1CC1(93) 1.000e+14 0.000 0.000
271. C2H5(5) + C4H6(91) C2H4(8) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -69.97
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -66.42
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C2H5(5), C2H4(8); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(91)=C2H4(8)+C4H7(50) 6.330e+14 -0.700 0.000
272. C2H3(13) + CC1CC1(93) C2H4(8) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.6+4.7+5.4
Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -9.97
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C2H3(13)+CC1CC1(93)=C2H4(8)+C4H7(50) 5.400e-04 4.550 3.500
273. C2H4(8) + C4H7(50) C6H11(96) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.6+5.1
Arrhenius(A=(3980,'cm^3/(mol*s)'), n=2.44, Ea=(22.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.93
G298 (kcal/mol) = -12.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(96); C4H7(50), C6H11(96); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(50)=C6H11(96) 3.980e+03 2.440 5.370
274. H2(12) + C4H7(50) H(6) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = 5.35
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H7(50)=H(6)+CC1CC1(93) 3.840e-03 4.340 9.000
275. C3H7(14) + C4H7(50) CCC(10) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -52.31
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C3H7(14)+C4H7(50)=CCC(10)+C4H6(87) 8.430e+11 0.000 0.000
276. C3H7(14) + C4H7(50) C3H6(18) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -65.27
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(50)=C3H6(18)+CC1CC1(93) 2.900e+12 0.000 0.000
277. C3H7(14) + C4H7(50) C3H6(21) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.5+3.9+4.8
Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = 0.50
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(50)=C3H6(21)+CC1CC1(93) 2.760e-03 4.340 9.200
278. C3H7(14) + C4H7(50) CCC(10) + C4H6(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.3+5.1
Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 4.90
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = 4.98
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(50), C4H6(91); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C4H7(50)=CCC(10)+C4H6(91) 3.680e-03 4.340 7.000
279. C3H7(14) + C4H7(50) C7H14(97) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(97); C4H7(50), C7H14(97); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C3H7(14)+C4H7(50)=C7H14(97) 1.150e+13 0.000 0.000
280. C2H3(13) + C4H7(50) C2H4(8) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -65.66
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -62.60
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C4H7(50), C4H6(87); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C2H3(13)+C4H7(50)=C2H4(8)+C4H6(87) 8.430e+11 0.000 0.000
281. C2H3(13) + C4H7(50) CC1CC1(93) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -12.30
G298 (kcal/mol) = -63.09
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(50), CC1CC1(93); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H7(50)=CC1CC1(93)+C#C(25) 2.277e+06 1.870 -1.110
282. CC1CC1(93) + C2H2(26) C2H3(13) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.3+5.5+6.2
Arrhenius(A=(5.76305e-06,'m^3/(mol*s)'), n=3.691, Ea=(29.1416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.70
G298 (kcal/mol) = -11.20
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); CC1CC1(93), C4H7(50); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 6 CC1CC1(93)+C2H2(26)=C2H3(13)+C4H7(50) 5.763e+00 3.691 6.965
283. C2H3(13) + C4H7(50) C2H4(8) + C4H6(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.6+5.6+6.2
Arrhenius(A=(1.45657e-05,'m^3/(mol*s)'), n=3.5, Ea=(20.2506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -5.20
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -5.31
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(50), C4H6(91); ! Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C4H7(50)=C2H4(8)+C4H6(91) 1.457e+01 3.500 4.840
284. C2H3(13) + C4H7(50) C6H10(98) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = -87.46
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(98); C4H7(50), C6H10(98); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C2H3(13)+C4H7(50)=C6H10(98) 2.063e+13 0.097 -0.140
285. C2H3(13) + C4H6(91) C4H7(50) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.65
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -67.75
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(91)=C4H7(50)+C#C(25) 2.277e+06 1.870 -1.110
286. C2H(31) + CC1CC1(93) C4H7(50) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = -31.67
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C2H(31)+CC1CC1(93)=C4H7(50)+C#C(25) 1.806e+12 0.000 0.000
287. C4H7(50) + C#C(25) C6H9(99) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.4
Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -33.20
G298 (kcal/mol) = -13.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(99); C4H7(50), C6H9(99); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C#C(25)=C6H9(99) 1.360e+04 2.410 6.200
288. C3H5(32) + C4H7(50) C3H6(18) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -65.66
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -63.42
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H7(50), C4H6(87); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C3H5(32)+C4H7(50)=C3H6(18)+C4H6(87) 8.430e+11 0.000 0.000
289. C3H5(32) + C4H7(50) C#CC(38) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = -65.59
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(50), CC1CC1(93); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C3H5(32)+C4H7(50)=C#CC(38)+CC1CC1(93) 1.138e+06 1.870 -1.110
290. C3H5(32) + C4H7(50) C3H4(41) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.0+4.1+4.9
Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = -18.63
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(50), CC1CC1(93); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H7(50)=C3H4(41)+CC1CC1(93) 6.331e-04 4.436 5.225
291. C3H4(42) + CC1CC1(93) C3H5(32) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.0+5.2+5.9
Arrhenius(A=(2.88152e-06,'m^3/(mol*s)'), n=3.691, Ea=(29.1416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -8.47
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); CC1CC1(93), C4H7(50); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CC1CC1(93)=C3H5(32)+C4H7(50) 2.882e+00 3.691 6.965
292. C3H5(32) + C4H7(50) C3H6(18) + C4H6(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.7+5.9+6.6
Arrhenius(A=(2040,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -5.20
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -6.13
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(50), C4H6(91); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C3H5(32)+C4H7(50)=C3H6(18)+C4H6(91) 2.040e+03 3.100 8.820
293. C3H5(32) + C4H7(50) C7H12(100) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = -87.46
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(100); C4H7(50), C7H12(100); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C3H5(32)+C4H7(50)=C7H12(100) 2.063e+13 0.097 -0.140
294. C4H7(50) + C4H7(28) C4H6(87) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -52.72
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C4H7(50)+C4H7(28)=C4H6(87)+C4H8(27) 8.430e+11 0.000 0.000
295. C4H7(50) + C4H7(28) C4H6(30) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -67.59
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C4H7(50), CC1CC1(93); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C4H7(28)=C4H6(30)+CC1CC1(93) 2.900e+12 0.000 0.000
296. C4H8(16) + C4H6(91) C4H7(50) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -72.74
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -70.29
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(91)=C4H7(50)+C4H7(28) 2.052e+14 -0.350 0.000
297. C4H6(91) + C4H8(57) C4H7(50) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -70.09
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -66.72
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(91)+C4H8(57)=C4H7(50)+C4H7(28) 6.330e+14 -0.700 0.000
298. C4H7(50) + C4H7(28) CC1CC1(93) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(50)+C4H7(28)=CC1CC1(93)+C4H6(55) 1.280e-03 4.340 9.700
299. C4H6(34) + CC1CC1(93) C4H7(50) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); CC1CC1(93), C4H7(50); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+CC1CC1(93)=C4H7(50)+C4H7(28) 2.124e-02 4.340 3.400
300. C4H6(91) + C4H8(27) C4H7(50) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.4+3.8+4.7
Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -4.57
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H6(91), C4H7(50); ! Exact match found for rate rule [C/H3/Cs;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 3 C4H6(91)+C4H8(27)=C4H7(50)+C4H7(28) 3.180e-03 4.340 9.900
301. C4H7(50) + C4H7(28) C8H14(101) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -21.85
S298 (cal/mol*K) = -38.61
G298 (kcal/mol) = -10.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(101); C4H7(50), C8H14(101); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C4H7(50)+C4H7(28)=C8H14(101) 1.020e+03 2.410 6.540
302. C4H7(50) + C4H7(28) C8H14(102) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")
H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.74
G298 (kcal/mol) = -11.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(102); C4H7(50), C8H14(102); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C4H7(50)+C4H7(28)=C8H14(102) 2.130e+03 2.410 4.750
303. C4H7(50) + C4H7(28) C8H14(103) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(103); C4H7(50), C8H14(103); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(50)+C4H7(28)=C8H14(103) 1.150e+13 0.000 0.000
304. C4H7(50) + C4H7(50) C4H6(87) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -52.63
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(50), C4H6(87); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C4H7(50)+C4H7(50)=C4H6(87)+CC1CC1(93) 8.430e+11 0.000 0.000
305. C4H7(50) + C4H7(50) C4H6(91) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.3+5.1
Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 4.90
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = 4.66
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C4H7(50), CC1CC1(93); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C4H7(50)+C4H7(50)=C4H6(91)+CC1CC1(93) 3.680e-03 4.340 7.000
306. C4H7(50) + C4H7(50) C8H14(104) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -46.42
G298 (kcal/mol) = -73.62
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(104); C4H7(50), C8H14(104); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C4H7(50)+C4H7(50)=C8H14(104) 1.150e+13 0.000 0.000
307. C4H6(34) C4H6(30) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+3.4+5.3+6.3
Arrhenius(A=(1.87061e+10,'s^-1'), n=-0.305, Ea=(114.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3;Y_rad_De;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38
! Template reaction: Intra_Disproportionation ! Flux pairs: C4H6(34), C4H6(30); ! Estimated using template [R3;Y_rad_De;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)=C4H6(30) 1.871e+10 -0.305 27.375
308. C4H6(105) C4H6(30) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.9+9.3+9.5
Arrhenius(A=(7.77e+08,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radEndo;Y_rad_De;XH_Rrad_De] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -56.92
! Template reaction: Intra_Disproportionation ! Flux pairs: C4H6(105), C4H6(30); ! Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radEndo;Y_rad_De;XH_Rrad_De] ! Multiplied by reaction path degeneracy 3 C4H6(105)=C4H6(30) 7.770e+08 0.311 4.250
309. H(6) + C4H5(106) C4H6(30) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/Cd;H_rad]""")
H298 (kcal/mol) = -99.80
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = -91.01
! Template reaction: R_Recombination ! Flux pairs: C4H5(106), C4H6(30); H(6), C4H6(30); ! Estimated using template [Cd_rad;H_rad] for rate rule [Cd_rad/Cd;H_rad] H(6)+C4H5(106)=C4H6(30) 3.479e+13 0.000 0.000
310. C4H5(36) + H(6) C4H6(30) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;H_rad]""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -30.19
G298 (kcal/mol) = -102.20
! Template reaction: R_Recombination ! Flux pairs: C4H5(36), C4H6(30); H(6), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;H_rad] C4H5(36)+H(6)=C4H6(30) 1.210e+14 0.000 0.000
311. C4H6(54) C4H6(30) 1,2-Birad_to_alkene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.002e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_01] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62
! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C4H6(54), C4H6(30); ! Exact match found for rate rule [Y_12_01] ! Multiplied by reaction path degeneracy 2 C4H6(54)=C4H6(30) 1.002e+08 0.000 0.000
313. CH2(7) + C4H7(28) C4H6(30) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.4+5.4+5.4
Arrhenius(A=(269072,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [CH2_triplet;Cpri_Rrad] for rate rule [CH2_triplet;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.47
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = -78.29
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H7(28), C4H6(30); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [CH2_triplet;Cpri_Rrad] for rate rule [CH2_triplet;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H7(28)=C4H6(30)+CH3(4) 2.691e+11 0.000 0.000
314. CH2(7) + C4H7(52) C4H6(30) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Csrad] for rate rule [CH2_triplet;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -64.18
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H7(52), C4H6(30); ! Estimated using template [CH2_triplet;Cmethyl_Csrad] for rate rule [CH2_triplet;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 CH2(7)+C4H7(52)=C4H6(30)+CH3(4) 9.030e+13 0.000 0.000
315. C4H6(30) + CH3(4) C(3) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.5+4.8+5.7
Arrhenius(A=(0.01728,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.01
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -5.07
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_methyl] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C(3)+C4H5(106) 1.728e-02 4.340 8.200
316. C4H5(36) + C(3) C4H6(30) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.1+5.3+6.1
Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -6.13
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H5(36), C4H6(30); ! Exact match found for rate rule [C_methane;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C(3)=C4H6(30)+CH3(4) 2.236e-02 4.340 5.700
317. C4H6(30) + CH3(4) C5H9(107) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.1+5.0+5.6
Arrhenius(A=(26400,'cm^3/(mol*s)'), n=2.41, Ea=(29.539,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-HHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.01
S298 (cal/mol*K) = -28.91
G298 (kcal/mol) = -10.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H9(107); C4H6(30), C5H9(107); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C5H9(107) 2.640e+04 2.410 7.060
318. C4H6(30) + CH3(4) C5H9(108) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.4+6.0+6.4
Arrhenius(A=(47200,'cm^3/(mol*s)'), n=2.41, Ea=(10.5437,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-HHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -32.86
S298 (cal/mol*K) = -32.53
G298 (kcal/mol) = -23.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H9(108); C4H6(30), C5H9(108); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+CH3(4)=C5H9(108) 4.720e+04 2.410 2.520
319. C2H4(9) + C4H7(28) C4H6(30) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.6
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -68.09
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C4H7(28)=C4H6(30)+C2H5(5) 4.000e+10 0.000 0.000
320. C2H4(9) + C4H7(52) C4H6(30) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = -53.98
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C4H7(52)=C4H6(30)+C2H5(5) 3.000e+11 0.000 0.000
321. C4H6(30) + C2H5(5) C4H5(106) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.4+3.8+4.7
Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;C_rad/H2/Cs] for rate rule [Cd/H/Cd;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -0.49
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;C_rad/H2/Cs] for rate rule [Cd/H/Cd;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C4H5(106)+ethane(1) 2.960e-03 4.340 9.700
322. C4H5(36) + ethane(1) C4H6(30) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.9+5.9+6.6
Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H5(36), C4H6(30); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+ethane(1)=C4H6(30)+C2H5(5) 4.248e-02 4.340 3.400
323. C4H6(30) + C2H5(5) C6H11(109) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.1+4.7
Arrhenius(A=(2680,'cm^3/(mol*s)'), n=2.41, Ea=(27.1542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H11(109); C4H6(30), C6H11(109); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C6H11(109) 2.680e+03 2.410 6.490
324. C4H6(30) + C2H5(5) C6H11(110) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.0+5.4
Arrhenius(A=(4780,'cm^3/(mol*s)'), n=2.41, Ea=(8.1588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H11(110); C4H6(30), C6H11(110); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C2H5(5)=C6H11(110) 4.780e+03 2.410 1.950
326. C4H6(30) + H(6) H2(12) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.6+6.8+7.5
Arrhenius(A=(0.73,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.41
S298 (cal/mol*K) = 5.90
G298 (kcal/mol) = -6.16
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;H_rad] ! Multiplied by reaction path degeneracy 2 C4H6(30)+H(6)=H2(12)+C4H5(106) 7.300e-01 4.340 6.100
327. C4H5(36) + H2(12) C4H6(30) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.4+5.9
Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [H2;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -5.03
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H5(36), C4H6(30); ! Exact match found for rate rule [H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+H2(12)=C4H6(30)+H(6) 9.460e+03 2.560 5.030
330. C4H5(36) + C2H5(5) C4H6(30) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = -72.14
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C2H5(5)=C4H6(30)+C2H4(8) 4.560e+14 -0.700 0.000
331. C6H10(111) C4H6(30) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.58
S298 (cal/mol*K) = 25.79
G298 (kcal/mol) = -41.27
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(111), C2H4(8); C6H10(111), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(111)=C4H6(30)+C2H4(8) 1.000e+13 0.000 0.000
332. C6H10(70) C4H6(30) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.43
S298 (cal/mol*K) = 22.17
G298 (kcal/mol) = -54.04
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(70), C2H4(8); C6H10(70), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(70)=C4H6(30)+C2H4(8) 1.000e+13 0.000 0.000
333. C4H6(30) + C2H4(8) C6H10(112) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2-1.3+0.7+1.7
Arrhenius(A=(7424.73,'m^3/(mol*s)'), n=0.245, Ea=(112.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [diene_out;diene_in_2H;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in_2H;ene] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_unsub_unsub] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -39.63
S298 (cal/mol*K) = -43.48
G298 (kcal/mol) = -26.67
! Template reaction: Diels_alder_addition ! Flux pairs: C2H4(8), C6H10(112); C4H6(30), C6H10(112); ! Estimated using average of templates [diene_out;diene_in_2H;ene_unsub_unsub] + [diene_unsub_unsub_out;diene_in;ene_unsub_unsub] + ! [diene_unsub_unsub_out;diene_in_2H;ene] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_unsub_unsub] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C2H4(8)=C6H10(112) 7.425e+09 0.245 26.875
334. C4H6(30) + C2H4(8) C6H10(113) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9-3.3-0.1+1.4
Arrhenius(A=(1.6608e+12,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HDe_2H] Multiplied by reaction path degeneracy 24""")
H298 (kcal/mol) = -13.82
S298 (cal/mol*K) = -37.12
G298 (kcal/mol) = -2.76
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H10(113); C4H6(30), C6H10(113); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 24 C4H6(30)+C2H4(8)=C6H10(113) 1.661e+12 0.000 43.720
336. C3H6(20) + C4H7(28) C4H6(30) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.15
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -64.70
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H7(28)=C4H6(30)+C3H7(14) 2.000e+10 0.000 0.000
337. C3H6(20) + C4H7(52) C4H6(30) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -53.14
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -50.60
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H7(52)=C4H6(30)+C3H7(14) 1.500e+11 0.000 0.000
338. C3H6(21) + C4H7(28) C4H6(30) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -68.09
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H7(28)=C4H6(30)+C3H7(14) 5.800e+12 0.000 0.000
339. C3H6(21) + C4H7(52) C4H6(30) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = -53.98
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C3H6(21)+C4H7(52)=C4H6(30)+C3H7(14) 1.380e+14 -0.350 0.000
340. C4H6(30) + C3H7(14) CCC(10) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.4+3.8+4.7
Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -0.49
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(14)=CCC(10)+C4H5(106) 2.960e-03 4.340 9.700
341. C4H5(36) + CCC(10) C4H6(30) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H5(36), C4H6(30); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+CCC(10)=C4H6(30)+C3H7(14) 1.866e-04 4.870 3.500
342. C4H6(30) + C3H7(14) C7H13(114) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.1+4.7
Arrhenius(A=(2680,'cm^3/(mol*s)'), n=2.41, Ea=(27.1542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H13(114); C4H6(30), C7H13(114); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(14)=C7H13(114) 2.680e+03 2.410 6.490
343. C4H6(30) + C3H7(14) C7H13(115) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.0+5.4
Arrhenius(A=(4780,'cm^3/(mol*s)'), n=2.41, Ea=(8.1588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H13(115); C4H6(30), C7H13(115); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(14)=C7H13(115) 4.780e+03 2.410 1.950
344. C4H7(28) + C2H2(26) C2H3(13) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.6
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -78.80
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H6(30); C4H7(28), C2H3(13); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C4H7(28)+C2H2(26)=C2H3(13)+C4H6(30) 4.000e+10 0.000 0.000
345. C4H7(52) + C2H2(26) C2H3(13) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -64.69
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H6(30); C4H7(52), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C4H7(52)+C2H2(26)=C2H3(13)+C4H6(30) 3.000e+11 0.000 0.000
346. C2H3(13) + C4H6(30) C2H4(8) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.5+6.2
Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = -10.79
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(30)=C2H4(8)+C4H5(106) 1.864e-02 4.340 3.700
347. C4H5(36) + C2H4(8) C2H3(13) + C4H6(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.3+5.5+6.2
Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C4H5(36), C4H6(30); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C2H4(8)=C2H3(13)+C4H6(30) 3.700e-02 4.340 6.100
348. C2H3(13) + C4H6(30) C6H9(116) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.8+5.4+5.9
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -20.42
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H9(116); C4H6(30), C6H9(116); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(30)=C6H9(116) 1.810e+04 2.410 3.230
349. C2H3(13) + C4H6(30) C6H9(117) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.6+6.3+6.7
Arrhenius(A=(490,'cm^3/(mol*s)'), n=3.08, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.06
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -33.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H9(117); C4H6(30), C6H9(117); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(30)=C6H9(117) 4.900e+02 3.080 1.400
350. C4H5(36) + C2H3(13) C4H6(30) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = -73.47
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C2H3(13)=C4H6(30)+C#C(25) 6.447e+06 1.902 -1.131
351. C6H8(118) C4H6(30) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -32.79
S298 (cal/mol*K) = 25.04
G298 (kcal/mol) = -40.26
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(118), C#C(25); C6H8(118), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(118)=C4H6(30)+C#C(25) 1.000e+13 0.000 0.000
352. C6H8(119) C4H6(30) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.55
S298 (cal/mol*K) = 23.16
G298 (kcal/mol) = -53.46
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(119), C#C(25); C6H8(119), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(119)=C4H6(30)+C#C(25) 1.000e+13 0.000 0.000
353. C4H6(30) + C#C(25) C6H8(120) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-3.5-0.9+0.5
Arrhenius(A=(0.488,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [diene_unsub_unsub_out;diene_in_2H;yne] for rate rule [diene_unsub_unsub_out;diene_in_2H;yne_unsub_unsub] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -38.34
G298 (kcal/mol) = -42.22
! Template reaction: Diels_alder_addition ! Flux pairs: C#C(25), C6H8(120); C4H6(30), C6H8(120); ! Estimated using template [diene_unsub_unsub_out;diene_in_2H;yne] for rate rule [diene_unsub_unsub_out;diene_in_2H;yne_unsub_unsub] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C#C(25)=C6H8(120) 4.880e-01 2.980 28.100
354. C3H4(41) + C4H7(28) C3H5(32) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.30
S298 (cal/mol*K) = -11.21
G298 (kcal/mol) = -48.96
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H6(30); C4H7(28), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H7(28)=C3H5(32)+C4H6(30) 2.900e+12 0.000 -0.130
355. C3H4(41) + C4H7(52) C3H5(32) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -36.29
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -34.85
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H6(30); C4H7(52), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C4H7(52)=C3H5(32)+C4H6(30) 6.870e+13 -0.350 -0.130
356. C3H5(32) + C4H6(30) C3H6(18) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.5+6.2
Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = -11.61
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H6(30), C4H5(106); ! Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H6(30)=C3H6(18)+C4H5(106) 1.864e-02 4.340 3.700
357. C3H5(32) + C4H6(30) C4H5(36) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.3+5.5+6.2
Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H6(30), C4H5(36); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C3H5(32)+C4H6(30)=C4H5(36)+C3H6(18) 3.700e-02 4.340 6.100
358. C3H5(32) + C4H6(30) C7H11(121) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.8+5.4+5.9
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -20.42
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H11(121); C4H6(30), C7H11(121); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H6(30)=C7H11(121) 1.810e+04 2.410 3.230
359. C3H5(32) + C4H6(30) C7H11(122) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.6+6.3+6.7
Arrhenius(A=(490,'cm^3/(mol*s)'), n=3.08, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.06
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -33.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H11(122); C4H6(30), C7H11(122); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H6(30)=C7H11(122) 4.900e+02 3.080 1.400
360. C4H6(54) + C4H7(28) C4H6(30) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H6(30); C4H7(28), C4H7(28); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C4H7(28)=C4H6(30)+C4H7(28) 2.000e+10 0.000 0.000
361. C4H7(52) + C4H6(54) C4H6(30) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -26.88
S298 (cal/mol*K) = 5.48
G298 (kcal/mol) = -28.52
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H6(30); C4H7(52), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(54)=C4H6(30)+C4H7(28) 1.500e+11 0.000 0.000
362. C4H6(34) + C4H7(28) C4H6(30) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H6(30); C4H7(28), C4H7(28); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C4H7(28)=C4H6(30)+C4H7(28) 2.420e+12 0.000 0.000
363. C4H6(34) + C4H7(52) C4H6(30) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -64.28
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H6(30); C4H7(52), C4H7(28); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C4H7(52)=C4H6(30)+C4H7(28) 4.560e+14 -0.700 0.000
364. C4H5(36) + C4H8(16) C4H6(30) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -76.01
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C4H8(16)=C4H6(30)+C4H7(28) 4.840e+12 0.000 0.000
365. C4H5(36) + C4H8(57) C4H6(30) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -9.58
G298 (kcal/mol) = -72.44
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C4H8(57)=C4H6(30)+C4H7(28) 4.560e+14 -0.700 0.000
366. C4H6(30) + C4H7(28) C4H5(106) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.4+3.8+4.7
Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = -0.90
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(28)=C4H5(106)+C4H8(27) 2.960e-03 4.340 9.700
367. C4H5(36) + C4H8(27) C4H6(30) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H5(36), C4H6(30); ! Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C4H8(27)=C4H6(30)+C4H7(28) 2.124e-02 4.340 3.400
368. C4H6(30) + C4H7(28) C8H13(123) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.1+4.7
Arrhenius(A=(2680,'cm^3/(mol*s)'), n=2.41, Ea=(27.1542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H13(123); C4H6(30), C8H13(123); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(28)=C8H13(123) 2.680e+03 2.410 6.490
369. C4H6(30) + C4H7(28) C8H13(124) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.0+5.4
Arrhenius(A=(4780,'cm^3/(mol*s)'), n=2.41, Ea=(8.1588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H13(124); C4H6(30), C8H13(124); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(28)=C8H13(124) 4.780e+03 2.410 1.950
370. C8H13(125) C4H6(30) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.70
S298 (cal/mol*K) = 26.61
G298 (kcal/mol) = -41.63
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(125), C4H7(28); C8H13(125), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(125)=C4H6(30)+C4H7(28) 1.000e+13 0.000 0.000
371. C8H13(126) C4H6(30) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.55
S298 (cal/mol*K) = 22.99
G298 (kcal/mol) = -54.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(126), C4H7(28); C8H13(126), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(126)=C4H6(30)+C4H7(28) 1.000e+13 0.000 0.000
372. C8H13(127) C4H6(30) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.91
S298 (cal/mol*K) = 30.48
G298 (kcal/mol) = -44.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(127), C4H7(28); C8H13(127), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(127)=C4H6(30)+C4H7(28) 1.000e+13 0.000 0.000
373. C8H13(128) C4H6(30) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -49.56
S298 (cal/mol*K) = 26.86
G298 (kcal/mol) = -57.57
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(128), C4H7(28); C8H13(128), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(128)=C4H6(30)+C4H7(28) 1.000e+13 0.000 0.000
374. C4H6(30) + C4H7(28) C8H13(129) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1-1.5+0.4+1.3
Arrhenius(A=(12635.9,'m^3/(mol*s)'), n=0, Ea=(106.838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -48.46
G298 (kcal/mol) = -24.66
! Template reaction: Diels_alder_addition ! Flux pairs: C4H7(28), C8H13(129); C4H6(30), C8H13(129); ! Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule ! [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(28)=C8H13(129) 1.264e+10 0.000 25.535
375. C4H6(30) + C4H7(28) C8H13(130) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HDe_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -42.10
G298 (kcal/mol) = -0.74
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H13(130); C4H6(30), C8H13(130); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(28)=C8H13(130) 5.536e+11 0.000 43.720
376. C4H6(30) + C4H7(28) C8H13(131) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HDe] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -42.10
G298 (kcal/mol) = -0.74
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H13(131); C4H6(30), C8H13(131); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HDe] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(28)=C8H13(131) 5.536e+11 0.000 43.720
377. C4H6(91) + C4H7(28) C4H6(30) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -72.25
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(91)+C4H7(28)=C4H6(30)+C4H7(50) 1.026e+14 -0.350 0.000
378. C4H6(91) + C4H7(52) C4H6(30) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.9+5.9+5.8
Arrhenius(A=(9.74423e+06,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -60.69
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -58.15
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H7(52), C4H6(30); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H6(91)+C4H7(52)=C4H6(30)+C4H7(50) 9.744e+12 -0.350 0.000
379. C4H6(30) + C4H7(50) C4H5(106) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.4+3.8+4.7
Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -0.81
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C4H6(30), C4H5(106); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=C4H5(106)+CC1CC1(93) 2.960e-03 4.340 9.700
380. C4H5(36) + CC1CC1(93) C4H6(30) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.2+5.3+6.0
Arrhenius(A=(1.40773e-09,'m^3/(mol*s)'), n=4.605, Ea=(14.4348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.95
G298 (kcal/mol) = -10.38
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C4H5(36), C4H6(30); ! Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+CC1CC1(93)=C4H6(30)+C4H7(50) 1.408e-03 4.605 3.450
381. C4H6(30) + C4H7(50) C8H13(132) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.1+4.7
Arrhenius(A=(2680,'cm^3/(mol*s)'), n=2.41, Ea=(27.1542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -33.29
G298 (kcal/mol) = -7.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H13(132); C4H6(30), C8H13(132); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=C8H13(132) 2.680e+03 2.410 6.490
382. C4H6(30) + C4H7(50) C8H13(133) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.0+5.4
Arrhenius(A=(4780,'cm^3/(mol*s)'), n=2.41, Ea=(8.1588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.91
G298 (kcal/mol) = -20.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H13(133); C4H6(30), C8H13(133); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(50)=C8H13(133) 4.780e+03 2.410 1.950
383. C4H5(36) + C4H7(28) C4H6(30) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -13.19
G298 (kcal/mol) = -77.97
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C4H7(28)=C4H6(30)+C4H6(30) 2.420e+12 0.000 0.000
384. C4H5(36) + C4H7(52) C4H6(30) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -63.87
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H6(30); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C4H7(52)=C4H6(30)+C4H6(30) 4.560e+14 -0.700 0.000
385. C8H12(134) C4H6(30) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -24.47
S298 (cal/mol*K) = 30.16
G298 (kcal/mol) = -33.46
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(134), C4H6(30); C8H12(134), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(134)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000
386. C8H12(135) C4H6(30) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -38.32
S298 (cal/mol*K) = 25.16
G298 (kcal/mol) = -45.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(135), C4H6(30); C8H12(135), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(135)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000
387. C8H12(136) C4H6(30) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = 22.92
G298 (kcal/mol) = -59.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(136), C4H6(30); C8H12(136), C4H6(30); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(136)=C4H6(30)+C4H6(30) 1.000e+13 0.000 0.000
388. C4H6(30) + C4H6(30) C8H12(137) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8-0.5+1.3+2.2
Arrhenius(A=(7.128e+10,'cm^3/(mol*s)'), n=0, Ea=(102.257,'kJ/mol'), T0=(1,'K'), Tmin=(464,'K'), Tmax=(557,'K'), comment="""Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HDe_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -34.89
S298 (cal/mol*K) = -43.14
G298 (kcal/mol) = -22.03
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H12(137); C4H6(30), C8H12(137); ! Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(137) 7.128e+10 0.000 24.440
389. C4H6(30) + C4H6(30) C8H12(138) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HDe_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = -38.16
G298 (kcal/mol) = 2.29
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H12(138); C4H6(30), C8H12(138); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HDe_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(138) 5.536e+11 0.000 43.720
390. C4H6(30) + C4H6(30) C8H12(139) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HDe] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = -38.16
G298 (kcal/mol) = 2.29
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H12(139); C4H6(30), C8H12(139); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HDe] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H6(30)=C8H12(139) 5.536e+11 0.000 43.720
391. C4H7(52) C4H7(89) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4-0.2+3.9+6.1
Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_csHNd]""")
H298 (kcal/mol) = 26.59
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = 26.33
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C4H7(52), C4H7(89); ! Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_csHNd] C4H7(52)=C4H7(89) 1.050e+08 1.192 54.000
392. H(6) + C4H6(140) C4H7(52) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.1+7.7+8.0
Arrhenius(A=(1.092e+09,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-CsH;HJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.08
S298 (cal/mol*K) = -26.59
G298 (kcal/mol) = -50.15
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(140), C4H7(52); H(6), C4H7(52); ! Exact match found for rate rule [Ca_Cds-CsH;HJ] ! Multiplied by reaction path degeneracy 2 H(6)+C4H6(140)=C4H7(52) 1.092e+09 1.640 3.780
393. C4H7(53) C4H7(52) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+4.6+7.6+9.2
Arrhenius(A=(6.48e+09,'s^-1'), n=1.12, Ea=(164.85,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.49
! Template reaction: intra_H_migration ! Flux pairs: C4H7(53), C4H7(52); ! Estimated using an average for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_H/NonDeC] ! Multiplied by reaction path degeneracy 2 C4H7(53)=C4H7(52) 6.480e+09 1.120 39.400
394. C4H7(33) C4H7(52) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+4.9+7.6+8.9
Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81
! Template reaction: intra_H_migration ! Flux pairs: C4H7(33), C4H7(52); ! Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] ! Multiplied by reaction path degeneracy 2 C4H7(33)=C4H7(52) 1.846e+10 0.740 34.700
395. H(6) + C4H6(54) C4H7(52) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -24.29
G298 (kcal/mol) = -80.96
! Template reaction: R_Recombination ! Flux pairs: C4H6(54), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(54)=C4H7(52) 1.142e+13 0.062 -0.244
396. H(6) + C4H6(141) C4H7(52) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C4H6(141), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C4H6(141)=C4H7(52) 1.142e+13 0.062 -0.244
397. H(6) + C4H6(105) C4H7(52) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]""")
H298 (kcal/mol) = -104.60
S298 (cal/mol*K) = -31.36
G298 (kcal/mol) = -95.26
! Template reaction: R_Recombination ! Flux pairs: C4H6(105), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;H_rad] H(6)+C4H6(105)=C4H7(52) 3.479e+13 0.000 0.000
398. C3H5(40) + CH2(2) C4H7(52) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.1+7.0+6.9
Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(-3.91204,'kJ/mol'), T0=(1,'K'), comment="""carbene;Cd_pri from training reaction 5 Exact match found for rate rule [carbene;Cd_pri] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -99.50
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C4H7(52); C3H5(40), C4H7(52); ! carbene;Cd_pri from training reaction 5 ! Exact match found for rate rule [carbene;Cd_pri] ! Multiplied by reaction path degeneracy 4 C3H5(40)+CH2(2)=C4H7(52) 7.940e+13 -0.324 -0.935
399. C4H7(142) C4H7(52) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+4.5+7.7+9.3
Arrhenius(A=(1.464e+10,'s^-1'), n=1.12, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74
! Template reaction: intra_H_migration ! Flux pairs: C4H7(142), C4H7(52); ! Exact match found for rate rule [R2H_S;Cd_rad_out_double;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 6 C4H7(142)=C4H7(52) 1.464e+10 1.120 41.300
400. C3H4(41) + CH3(4) C4H7(52) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.90132e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;C_methyl]""")
H298 (kcal/mol) = -95.26
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -82.83
! Template reaction: R_Recombination ! Flux pairs: C3H4(41), C4H7(52); CH3(4), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;C_methyl] C3H4(41)+CH3(4)=C4H7(52) 1.901e+13 0.000 0.000
401. H(6) + C4H6(143) C4H7(52) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C4H6(143), C4H7(52); H(6), C4H7(52); ! Estimated using an average for rate rule [Cd_rad;H_rad] H(6)+C4H6(143)=C4H7(52) 3.479e+13 0.000 0.000
402. C2H5(5) + C4H8(57) C4H7(52) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.5+6.6+6.6
Arrhenius(A=(9.22706e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C2H5(5)+C4H8(57)=C4H7(52)+ethane(1) 9.227e+12 -0.070 1.200
403. C2H5(5) + C4H8(144) C4H7(52) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H5(5)+C4H8(144)=C4H7(52)+ethane(1) 1.380e+14 -0.350 0.000
404. C2H5(5) + C4H8(27) C4H7(52) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.5+4.5+5.2
Arrhenius(A=(0.001806,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;C_rad/H2/Cs] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -13.70
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;C_rad/H2/Cs] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C4H8(27)=C4H7(52)+ethane(1) 1.806e-03 4.340 3.500
405. C2H5(5) + C4H8(145) C4H7(52) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C4H8(145)=C4H7(52)+ethane(1) 2.900e+12 0.000 0.000
406. C4H8(43) + C2H5(5) C4H7(52) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.2+4.3+5.0
Arrhenius(A=(0.00174,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -11.36
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C2H5(5)=C4H7(52)+ethane(1) 1.740e-03 4.340 5.000
407. CH3(4) + C4H7(52) C(3) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.6+5.8
Arrhenius(A=(3.01e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cdpri_Csrad]""")
H298 (kcal/mol) = -46.73
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -45.92
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_methyl;Cdpri_Csrad] CH3(4)+C4H7(52)=C(3)+C4H6(140) 3.010e+12 0.000 6.000
408. CH2(7) + C4H8(57) CH3(4) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.61586e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -90.87
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = -86.86
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 CH2(7)+C4H8(57)=CH3(4)+C4H7(52) 1.616e+13 0.000 0.000
409. CH2(7) + C4H8(144) CH3(4) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.806e+14,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.22
S298 (cal/mol*K) = -13.80
G298 (kcal/mol) = -84.11
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(144), C4H7(52); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH2(7)+C4H8(144)=CH3(4)+C4H7(52) 1.806e+14 0.000 0.000
410. CH2(7) + C4H8(27) CH3(4) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -25.68
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -24.72
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(27), C4H7(52); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H8(27)=CH3(4)+C4H7(52) 5.080e-04 4.590 7.160
411. C(3) + C4H6(105) CH3(4) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.1+5.3+6.1
Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.21
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = 0.82
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H6(105), C4H7(52); ! Exact match found for rate rule [C_methane;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C(3)+C4H6(105)=CH3(4)+C4H7(52) 2.236e-02 4.340 5.700
412. CH3(4) + C4H7(52) C5H10(146) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+4.7+5.3
Arrhenius(A=(0.00561445,'m^3/(mol*s)'), n=2.48779, Ea=(25.9734,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-HHH]""")
H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -26.82
G298 (kcal/mol) = -1.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(146); C4H7(52), C5H10(146); ! Estimated using an average for rate rule [Cds_Cds;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(146) 5.614e+03 2.488 6.208
413. CH3(4) + C4H7(52) C5H10(147) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+4.8+5.3
Arrhenius(A=(0.0284663,'m^3/(mol*s)'), n=2.28106, Ea=(27.0847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH]""")
H298 (kcal/mol) = -10.27
S298 (cal/mol*K) = -22.27
G298 (kcal/mol) = -3.63
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(147); C4H7(52), C5H10(147); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(147) 2.847e+04 2.281 6.473
414. CH3(4) + C4H7(52) C5H10(148) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [C_methyl;C_rad/H/CdCs]""")
H298 (kcal/mol) = -74.80
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = -63.87
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(148); C4H7(52), C5H10(148); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [C_methyl;C_rad/H/CdCs] CH3(4)+C4H7(52)=C5H10(148) 2.920e+13 0.180 0.124
415. CH2(7) + C4H8(145) CH3(4) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -90.87
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = -86.86
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C4H8(145), C4H7(52); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C4H8(145)=CH3(4)+C4H7(52) 3.620e+12 0.000 0.000
416. C4H8(43) + CH2(7) CH3(4) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H\Cs;CH2_triplet] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -22.57
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -22.38
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H\Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 6 C4H8(43)+CH2(7)=CH3(4)+C4H7(52) 5.838e+00 3.867 5.322
417. CH3(4) + C4H7(52) C(3) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.1+4.5+5.4
Arrhenius(A=(0.00915,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_methyl] CH3(4)+C4H7(52)=C(3)+C4H6(143) 9.150e-03 4.340 8.400
418. CH3(4) + C4H7(52) C5H10(149) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+4.8+5.3
Arrhenius(A=(0.0284663,'m^3/(mol*s)'), n=2.28106, Ea=(27.0847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH]""")
H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -27.12
G298 (kcal/mol) = -0.97
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C5H10(149); C4H7(52), C5H10(149); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] CH3(4)+C4H7(52)=C5H10(149) 2.847e+04 2.281 6.473
419. CH3(4) + C4H7(52) C5H10(44) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.02e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cd]""")
H298 (kcal/mol) = -75.75
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = -65.37
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C5H10(44); C4H7(52), C5H10(44); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cd] CH3(4)+C4H7(52)=C5H10(44) 1.020e+14 -0.320 -0.130
420. C2H5(5) + C4H7(52) C4H6(140) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C2H5(5)+C4H7(52)=C4H6(140)+ethane(1) 9.640e+11 0.000 6.000
421. C2H5(5) + C4H7(52) C2H4(8) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(2.35552e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = -4.44
G298 (kcal/mol) = -47.74
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(52), C4H8(27); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(52)=C2H4(8)+C4H8(27) 2.356e+12 -0.117 -0.275
422. C2H4(9) + C4H8(57) C2H5(5) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.5+7.6
Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C2H4(9)+C4H8(57)=C2H5(5)+C4H7(52) 4.302e+11 0.608 0.456
423. C2H4(9) + C4H8(144) C2H5(5) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.2
Arrhenius(A=(6.67251e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -15.58
G298 (kcal/mol) = -73.91
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H4(9)+C4H8(144)=C2H5(5)+C4H7(52) 6.673e+13 -0.192 -0.001
424. C4H6(105) + ethane(1) C2H5(5) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.9+5.9+6.6
Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(105), C4H7(52); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H6(105)+ethane(1)=C2H5(5)+C4H7(52) 4.248e-02 4.340 3.400
425. C2H5(5) + C4H7(52) C6H12(150) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(150); C4H7(52), C6H12(150); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(150) 1.399e+03 2.421 5.401
426. C2H5(5) + C4H7(52) C6H12(151) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(151); C4H7(52), C6H12(151); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(151) 3.194e+03 2.443 5.124
427. C2H5(5) + C4H7(52) C6H12(152) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.5+7.4+7.3
Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")
H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(152); C4H7(52), C6H12(152); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C2H5(5)+C4H7(52)=C6H12(152) 9.793e+14 -0.525 -0.250
428. C2H5(5) + C4H7(52) C4H8(43) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = -50.08
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H7(52)=C4H8(43)+C2H4(8) 6.870e+13 -0.350 -0.130
429. C2H4(9) + C4H8(145) C2H5(5) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C4H8(145)=C2H5(5)+C4H7(52) 4.727e+11 0.419 0.065
430. C4H6(143) + ethane(1) C2H5(5) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.5+5.6+6.3
Arrhenius(A=(0.02388,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_rad/NonDeC] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C4H6(143), C4H7(52); ! Estimated using template [C/H3/Cs;Cd_rad/NonDeC] for rate rule [C/H3/Cs\H3;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H6(143)+ethane(1)=C2H5(5)+C4H7(52) 2.388e-02 4.340 4.100
431. C2H5(5) + C4H7(52) C6H12(153) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C6H12(153); C4H7(52), C6H12(153); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C2H5(5)+C4H7(52)=C6H12(153) 3.194e+03 2.443 5.124
432. C2H5(5) + C4H7(52) C6H12(46) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C6H12(46); C4H7(52), C6H12(46); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C2H5(5)+C4H7(52)=C6H12(46) 2.050e+13 0.000 -0.130
433. CH3(4) + C4H8(57) C(3) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.8
Arrhenius(A=(257574,'m^3/(mol*s)'), n=0.46, Ea=(5.49382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methyl;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -84.91
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -80.41
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_methyl;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 CH3(4)+C4H8(57)=C(3)+C4H7(52) 2.576e+11 0.460 1.313
434. CH3(4) + C4H8(144) C(3) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -82.26
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = -77.66
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH3(4)+C4H8(144)=C(3)+C4H7(52) 1.314e+15 -0.680 0.000
435. C(3) + C4H7(52) CH3(4) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+0.2+2.8+4.2
Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H/CdCs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 19.72
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = 18.27
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C4H7(52), C4H8(27); ! Exact match found for rate rule [C_methane;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 4 C(3)+C4H7(52)=CH3(4)+C4H8(27) 4.240e-02 4.340 24.900
436. CH3(4) + C4H8(145) C(3) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -84.91
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -80.41
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH3(4)+C4H8(145)=C(3)+C4H7(52) 2.300e+13 -0.320 0.000
437. C4H8(43) + CH3(4) C(3) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.3+5.6+6.4
Arrhenius(A=(0.144,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;C_methyl] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.61
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = -15.93
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C4H8(43), C4H7(52); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;C_methyl] ! Multiplied by reaction path degeneracy 6 C4H8(43)+CH3(4)=C(3)+C4H7(52) 1.440e-01 4.250 7.530
438. H(6) + C4H7(52) H2(12) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+6.0+6.2
Arrhenius(A=(7.24016e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.13
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -47.02
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H7(52), C4H6(140); ! Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 H(6)+C4H7(52)=H2(12)+C4H6(140) 7.240e+12 0.000 6.000
439. H2(12) + C4H6(105) H(6) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.4+5.9
Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [H2;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = 1.92
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H6(105), C4H7(52); ! Exact match found for rate rule [H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H6(105)=H(6)+C4H7(52) 9.460e+03 2.560 5.030
440. H(6) + C4H7(52) C4H8(57) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.2+6.6+6.8
Arrhenius(A=(21532.1,'m^3/(mol*s)'), n=0.855965, Ea=(12.8873,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;HJ]""")
H298 (kcal/mol) = -19.90
S298 (cal/mol*K) = -14.22
G298 (kcal/mol) = -15.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(57); C4H7(52), C4H8(57); ! Estimated using an average for rate rule [Cds_Cds;HJ] H(6)+C4H7(52)=C4H8(57) 2.153e+10 0.856 3.080
441. H(6) + C4H7(52) C4H8(144) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.4+5.9+6.1
Arrhenius(A=(1.51327e+06,'m^3/(mol*s)'), n=0.167183, Ea=(24.0157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;HJ]""")
H298 (kcal/mol) = -22.55
S298 (cal/mol*K) = -13.88
G298 (kcal/mol) = -18.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(144); C4H7(52), C4H8(144); ! Estimated using an average for rate rule [Cd_R;HJ] H(6)+C4H7(52)=C4H8(144) 1.513e+12 0.167 5.740
442. H(6) + C4H7(52) C4H8(27) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [H_rad;C_rad/H/OneDeC] for rate rule [H_rad;C_rad/H/CdCs]""")
H298 (kcal/mol) = -85.09
S298 (cal/mol*K) = -24.45
G298 (kcal/mol) = -77.80
! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(27); C4H7(52), C4H8(27); ! Estimated using template [H_rad;C_rad/H/OneDeC] for rate rule [H_rad;C_rad/H/CdCs] H(6)+C4H7(52)=C4H8(27) 2.920e+13 0.180 0.124
443. H(6) + C4H7(52) H2(12) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.5+7.2
Arrhenius(A=(0.386,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;H_rad]""")
H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;H_rad] H(6)+C4H7(52)=H2(12)+C4H6(143) 3.860e-01 4.340 6.300
444. H(6) + C4H7(52) C4H8(145) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.4+5.9+6.1
Arrhenius(A=(1.51327e+06,'m^3/(mol*s)'), n=0.167183, Ea=(24.0157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;HJ]""")
H298 (kcal/mol) = -19.90
S298 (cal/mol*K) = -14.22
G298 (kcal/mol) = -15.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C4H8(145); C4H7(52), C4H8(145); ! Estimated using an average for rate rule [Cd_R;HJ] H(6)+C4H7(52)=C4H8(145) 1.513e+12 0.167 5.740
445. H(6) + C4H7(52) C4H8(43) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cd]""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.04
G298 (kcal/mol) = -80.14
! Template reaction: R_Recombination ! Flux pairs: H(6), C4H8(43); C4H7(52), C4H8(43); ! Exact match found for rate rule [H_rad;C_rad/H2/Cd] H(6)+C4H7(52)=C4H8(43) 2.920e+13 0.180 0.124
446. C2H3(13) + C4H8(57) C2H4(8) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = -86.14
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(57), C2H4(8); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C4H8(57)=C2H4(8)+C4H7(52) 2.584e+13 -0.140 1.200
447. C2H3(13) + C4H8(144) C2H4(8) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -17.68
G298 (kcal/mol) = -83.38
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(144), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H3(13)+C4H8(144)=C2H4(8)+C4H7(52) 9.120e+14 -0.700 0.000
448. C2H5(5) + C4H6(54) C2H4(8) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -50.90
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(54)=C2H4(8)+C4H7(52) 1.668e+13 -0.192 -0.001
449. C2H5(5) + C4H6(105) C2H4(8) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -68.57
S298 (cal/mol*K) = -11.34
G298 (kcal/mol) = -65.19
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C4H6(105)=C2H4(8)+C4H7(52) 4.560e+14 -0.700 0.000
450. C2H3(13) + C4H8(27) C2H4(8) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.2+6.7
Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -23.99
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H8(27)=C2H4(8)+C4H7(52) 1.692e-02 4.340 -1.200
451. C2H4(8) + C4H7(52) C6H11(154) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.6+3.8+4.6
Arrhenius(A=(7680,'cm^3/(mol*s)'), n=2.41, Ea=(48.8691,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.36
S298 (cal/mol*K) = -29.93
G298 (kcal/mol) = 0.56
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(154); C4H7(52), C6H11(154); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(52)=C6H11(154) 7.680e+03 2.410 11.680
452. C6H11(155) C2H4(8) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = 15.53
G298 (kcal/mol) = -60.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(155), C2H4(8); C6H11(155), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(155)=C2H4(8)+C4H7(52) 1.000e+13 0.000 0.000
453. C6H11(156) C2H4(8) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -58.18
S298 (cal/mol*K) = 20.08
G298 (kcal/mol) = -64.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(156), C2H4(8); C6H11(156), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(156)=C2H4(8)+C4H7(52) 2.000e+13 0.000 0.000
454. C2H4(8) + C4H7(52) C6H11(157) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2-3.6-0.5+1.1
Arrhenius(A=(8.304e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -4.67
S298 (cal/mol*K) = -35.03
G298 (kcal/mol) = 5.77
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(157); C4H7(52), C6H11(157); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] ! Multiplied by reaction path degeneracy 12 C2H4(8)+C4H7(52)=C6H11(157) 8.304e+11 0.000 43.720
455. C2H3(13) + C4H8(145) C2H4(8) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = -86.14
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C4H7(52); C4H8(145), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H8(145)=C2H4(8)+C4H7(52) 2.420e+12 0.000 0.000
456. C4H8(43) + C2H3(13) C2H4(8) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.9+6.4
Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -21.65
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C2H3(13)=C2H4(8)+C4H7(52) 1.332e-02 4.340 0.100
457. C2H4(8) + C4H7(52) C6H11(158) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.3+4.6+5.3
Arrhenius(A=(44200,'cm^3/(mol*s)'), n=2.41, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -9.31
S298 (cal/mol*K) = -28.08
G298 (kcal/mol) = -0.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C6H11(158); C4H7(52), C6H11(158); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C4H7(52)=C6H11(158) 4.420e+04 2.410 11.920
458. C6H11(159) C2H4(8) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.18
S298 (cal/mol*K) = 20.38
G298 (kcal/mol) = -64.26
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(159), C2H4(8); C6H11(159), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(159)=C2H4(8)+C4H7(52) 1.000e+13 0.000 0.000
459. C2H4(8) + C4H7(52) C6H11(160) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -4.26
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = 7.19
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C6H11(160); C4H7(52), C6H11(160); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd] ! Multiplied by reaction path degeneracy 8 C2H4(8)+C4H7(52)=C6H11(160) 5.536e+11 0.000 43.720
460. H(6) + C4H8(57) H2(12) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(925739,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = -81.51
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [H_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 H(6)+C4H8(57)=H2(12)+C4H7(52) 9.257e+11 0.550 0.023
461. H(6) + C4H8(144) H2(12) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.332e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -81.66
S298 (cal/mol*K) = -9.72
G298 (kcal/mol) = -78.76
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(144), C4H7(52); ! Exact match found for rate rule [H_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 H(6)+C4H8(144)=H2(12)+C4H7(52) 4.332e+13 0.000 0.000
462. H2(12) + C4H7(52) H(6) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+0.8+3.2+4.6
Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 19.12
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = 19.37
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C4H7(52), C4H8(27); ! Exact match found for rate rule [H2;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 H2(12)+C4H7(52)=H(6)+C4H8(27) 4.580e-02 4.340 22.200
463. H(6) + C4H8(145) H2(12) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = -81.51
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C4H8(145), C4H7(52); ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 H(6)+C4H8(145)=H2(12)+C4H7(52) 7.240e+12 0.000 0.000
464. C4H8(43) + H(6) H2(12) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+6.3+7.2+7.7
Arrhenius(A=(6720,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;H_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.01
S298 (cal/mol*K) = 3.44
G298 (kcal/mol) = -17.03
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C4H8(43), C4H7(52); ! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;H_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+H(6)=H2(12)+C4H7(52) 6.720e+03 3.140 4.290
465. C3H7(14) + C4H7(52) C4H6(30) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -53.16
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(52)=C4H6(30)+CCC(10) 6.900e+13 -0.350 0.000
466. C3H7(14) + C4H7(52) CCC(10) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C3H7(14)+C4H7(52)=CCC(10)+C4H6(140) 9.640e+11 0.000 6.000
467. C3H7(14) + C4H7(52) C3H6(18) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.00
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -51.25
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(52)=C3H6(18)+C4H8(27) 1.526e+12 0.000 -0.550
468. C3H6(20) + C4H8(57) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -73.28
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(57)=C3H7(14)+C4H7(52) 2.151e+11 0.608 0.456
469. C3H6(20) + C4H8(144) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.90
S298 (cal/mol*K) = -18.05
G298 (kcal/mol) = -70.53
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C4H8(144)=C3H7(14)+C4H7(52) 3.336e+13 -0.192 -0.001
470. C3H6(21) + C4H8(57) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+6.9+6.9
Arrhenius(A=(1.84541e+07,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C4H8(57)=C3H7(14)+C4H7(52) 1.845e+13 -0.070 1.200
471. C3H6(21) + C4H8(144) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.3+7.3
Arrhenius(A=(2.76e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -15.58
G298 (kcal/mol) = -73.91
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H6(21)+C4H8(144)=C3H7(14)+C4H7(52) 2.760e+14 -0.350 0.000
472. C3H7(14) + C4H7(52) C3H6(21) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+0.8+3.1+4.4
Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(89.1192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = 16.01
S298 (cal/mol*K) = 5.01
G298 (kcal/mol) = 14.52
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C4H7(52), C4H8(27); ! Exact match found for rate rule [C/H3/Cs;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C3H7(14)+C4H7(52)=C3H6(21)+C4H8(27) 2.700e-02 4.340 21.300
473. CCC(10) + C4H6(105) C3H7(14) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C4H6(105), C4H7(52); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 CCC(10)+C4H6(105)=C3H7(14)+C4H7(52) 1.866e-04 4.870 3.500
474. C3H7(14) + C4H7(52) C7H14(161) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(161); C4H7(52), C7H14(161); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(161) 1.399e+03 2.421 5.401
475. C3H7(14) + C4H7(52) C7H14(162) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(162); C4H7(52), C7H14(162); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(162) 3.194e+03 2.443 5.124
476. C3H7(14) + C4H7(52) C7H14(163) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.5+7.4+7.3
Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")
H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(163); C4H7(52), C7H14(163); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C3H7(14)+C4H7(52)=C7H14(163) 9.793e+14 -0.525 -0.250
477. C3H7(14) + C4H7(52) C4H8(43) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -53.59
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H7(52)=C4H8(43)+C3H6(18) 2.900e+12 0.000 -0.130
478. C3H6(20) + C4H8(145) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -73.28
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H8(145)=C3H7(14)+C4H7(52) 2.363e+11 0.419 0.065
479. C3H6(21) + C4H8(145) C3H7(14) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -76.66
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H8(145)=C3H7(14)+C4H7(52) 5.800e+12 0.000 0.000
480. C4H8(43) + C3H6(21) C3H7(14) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.5+4.6+5.3
Arrhenius(A=(0.00348,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -2.42
G298 (kcal/mol) = -12.18
! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 12 C4H8(43)+C3H6(21)=C3H7(14)+C4H7(52) 3.480e-03 4.340 5.000
481. C3H7(14) + C4H7(52) CCC(10) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H7(14)+C4H7(52)=CCC(10)+C4H6(143) 1.280e-03 4.340 9.700
482. C3H7(14) + C4H7(52) C7H14(164) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C7H14(164); C4H7(52), C7H14(164); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H7(14)+C4H7(52)=C7H14(164) 3.194e+03 2.443 5.124
483. C3H7(14) + C4H7(52) C7H14(165) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C7H14(165); C4H7(52), C7H14(165); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H7(14)+C4H7(52)=C7H14(165) 2.050e+13 0.000 -0.130
484. C2H3(13) + C4H7(52) C2H4(8) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -51.64
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(140); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C2H3(13)+C4H7(52)=C2H4(8)+C4H6(140) 2.410e+12 0.000 6.000
485. C2H3(13) + C4H7(52) C4H8(27) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -50.74
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -49.07
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H7(52)=C4H8(27)+C#C(25) 1.526e+12 0.000 -0.550
486. C4H8(57) + C2H2(26) C2H3(13) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.5+7.6
Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -87.37
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(57), C2H3(13); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C4H8(57)+C2H2(26)=C2H3(13)+C4H7(52) 4.302e+11 0.608 0.456
487. C4H8(144) + C2H2(26) C2H3(13) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.2
Arrhenius(A=(6.67251e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -13.55
G298 (kcal/mol) = -84.62
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(144), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C4H8(144)+C2H2(26)=C2H3(13)+C4H7(52) 6.673e+13 -0.192 -0.001
488. C4H8(27) + C2H2(26) C2H3(13) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.2+4.5+5.4
Arrhenius(A=(0.001016,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = -25.22
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(27), C4H7(52); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 4 C4H8(27)+C2H2(26)=C2H3(13)+C4H7(52) 1.016e-03 4.590 7.160
489. C2H3(13) + C4H7(52) C2H4(8) + C4H6(105) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+5.9
Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -6.54
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(105); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H7(52)=C2H4(8)+C4H6(105) 1.850e-02 4.340 6.100
490. C2H3(13) + C4H7(52) C6H10(166) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.8+5.4+5.7
Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")
H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = -12.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(166); C4H7(52), C6H10(166); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C2H3(13)+C4H7(52)=C6H10(166) 9.722e+03 2.409 1.955
491. C2H3(13) + C4H7(52) C6H10(167) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = -14.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(167); C4H7(52), C6H10(167); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C2H3(13)+C4H7(52)=C6H10(167) 1.308e+04 2.410 3.043
492. C2H3(13) + C4H7(52) C6H10(168) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs]""")
H298 (kcal/mol) = -86.09
S298 (cal/mol*K) = -40.89
G298 (kcal/mol) = -73.91
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(168); C4H7(52), C6H10(168); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs] C2H3(13)+C4H7(52)=C6H10(168) 2.920e+13 0.180 0.124
493. C2H3(13) + C4H7(52) C4H8(43) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -51.41
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C4H7(52), C4H8(43); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H7(52)=C4H8(43)+C#C(25) 2.277e+06 1.870 -1.110
494. C4H8(145) + C2H2(26) C2H3(13) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -87.37
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C4H7(52); C4H8(145), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(145)+C2H2(26)=C2H3(13)+C4H7(52) 4.727e+11 0.419 0.065
495. C4H8(43) + C2H2(26) C2H3(13) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.5+6.6+7.3
Arrhenius(A=(1.16753e-05,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -22.88
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C4H8(43), C4H7(52); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 12 C4H8(43)+C2H2(26)=C2H3(13)+C4H7(52) 1.168e+01 3.867 5.322
496. C2H3(13) + C4H7(52) C2H4(8) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C4H7(52), C4H6(143); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_pri_rad] C2H3(13)+C4H7(52)=C2H4(8)+C4H6(143) 8.420e-01 3.500 9.670
497. C2H3(13) + C4H7(52) C6H10(169) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -12.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C6H10(169); C4H7(52), C6H10(169); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C2H3(13)+C4H7(52)=C6H10(169) 1.308e+04 2.410 3.043
498. C2H3(13) + C4H7(52) C6H10(170) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.86966e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd]""")
H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -75.84
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C6H10(170); C4H7(52), C6H10(170); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C2H3(13)+C4H7(52)=C6H10(170) 5.870e+13 -0.033 -0.010
499. C2H3(13) + C4H6(54) C4H7(52) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -52.23
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(54)=C4H7(52)+C#C(25) 1.295e+11 0.321 1.090
500. C2H3(13) + C4H6(105) C4H7(52) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.25
S298 (cal/mol*K) = -12.52
G298 (kcal/mol) = -66.52
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C4H6(105)=C4H7(52)+C#C(25) 6.447e+06 1.902 -1.131
501. C2H(31) + C4H8(27) C4H7(52) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = -45.69
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(27), C4H7(52); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C2H(31)+C4H8(27)=C4H7(52)+C#C(25) 5.080e-04 4.590 7.160
502. C4H7(52) + C#C(25) C6H9(171) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.8+4.2+4.9
Arrhenius(A=(24600,'cm^3/(mol*s)'), n=2.41, Ea=(53.6389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -9.24
S298 (cal/mol*K) = -30.92
G298 (kcal/mol) = -0.03
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(171); C4H7(52), C6H9(171); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C#C(25)=C6H9(171) 2.460e+04 2.410 12.820
503. C6H9(172) C4H7(52) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.08
S298 (cal/mol*K) = 14.80
G298 (kcal/mol) = -59.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(172), C#C(25); C6H9(172), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(172)=C4H7(52)+C#C(25) 1.000e+13 0.000 0.000
504. C6H9(173) C4H7(52) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -55.74
S298 (cal/mol*K) = 19.35
G298 (kcal/mol) = -61.51
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(173), C#C(25); C6H9(173), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(173)=C4H7(52)+C#C(25) 2.000e+13 0.000 0.000
505. C4H8(43) + C2H(31) C4H7(52) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -43.35
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C2H(31)=C4H7(52)+C#C(25) 5.838e+00 3.867 5.322
506. C4H7(52) + C#C(25) C6H9(174) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.8+5.1+5.8
Arrhenius(A=(476000,'cm^3/(mol*s)'), n=2.26, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-H;CsJ-CdHH from training reaction 44 Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = -1.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C6H9(174); C4H7(52), C6H9(174); ! Ct-H_Ct-H;CsJ-CdHH from training reaction 44 ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C#C(25)=C6H9(174) 4.760e+05 2.260 12.300
507. C6H9(175) C4H7(52) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.74
S298 (cal/mol*K) = 19.65
G298 (kcal/mol) = -61.60
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(175), C#C(25); C6H9(175), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(175)=C4H7(52)+C#C(25) 1.000e+13 0.000 0.000
509. C3H5(32) + C4H7(52) C3H6(18) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -52.46
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(140); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C3H5(32)+C4H7(52)=C3H6(18)+C4H6(140) 2.410e+12 0.000 6.000
510. C3H5(32) + C4H7(52) C#CC(38) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+6.0+5.9
Arrhenius(A=(7.63e+11,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -51.57
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(52), C4H8(27); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] C3H5(32)+C4H7(52)=C#CC(38)+C4H8(27) 7.630e+11 0.000 -0.550
511. C3H4(41) + C4H8(57) C3H5(32) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.5+6.6
Arrhenius(A=(8.3513e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -13.99
G298 (kcal/mol) = -57.53
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(57), C3H5(32); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C4H8(57)=C3H5(32)+C4H7(52) 8.351e+12 -0.070 1.122
512. C3H4(41) + C4H8(144) C3H5(32) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -59.05
S298 (cal/mol*K) = -14.33
G298 (kcal/mol) = -54.78
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(144), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+C4H8(144)=C3H5(32)+C4H7(52) 1.374e+14 -0.350 -0.130
513. C3H5(32) + C4H7(52) C3H4(41) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+1.1+3.0+4.1
Arrhenius(A=(3.23846e-09,'m^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.49
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = -4.61
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(52), C4H8(27); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H7(52)=C3H4(41)+C4H8(27) 3.238e-03 4.340 15.700
514. C3H4(42) + C4H8(27) C3H5(32) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.49
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(27), C4H7(52); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C4H8(27)=C3H5(32)+C4H7(52) 5.080e-04 4.590 7.160
515. C3H5(32) + C4H7(52) C3H6(18) + C4H6(105) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+5.9
Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -7.36
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(105); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H7(52)=C3H6(18)+C4H6(105) 1.850e-02 4.340 6.100
516. C3H5(32) + C4H7(52) C7H12(176) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.8+5.4+5.7
Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")
H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = -12.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(176); C4H7(52), C7H12(176); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C3H5(32)+C4H7(52)=C7H12(176) 9.722e+03 2.409 1.955
517. C3H5(32) + C4H7(52) C7H12(177) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = -14.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(177); C4H7(52), C7H12(177); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C3H5(32)+C4H7(52)=C7H12(177) 1.308e+04 2.410 3.043
518. C3H5(32) + C4H7(52) C7H12(178) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs]""")
H298 (kcal/mol) = -86.09
S298 (cal/mol*K) = -40.89
G298 (kcal/mol) = -73.91
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(178); C4H7(52), C7H12(178); ! Estimated using template [Y_rad;C_rad/H/OneDeC] for rate rule [Cd_pri_rad;C_rad/H/CdCs] C3H5(32)+C4H7(52)=C7H12(178) 2.920e+13 0.180 0.124
519. C3H5(32) + C4H7(52) C4H8(43) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -5.54
G298 (kcal/mol) = -53.91
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C4H7(52), C4H8(43); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C3H5(32)+C4H7(52)=C4H8(43)+C#CC(38) 1.138e+06 1.870 -1.110
520. C3H4(41) + C4H8(145) C3H5(32) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -13.99
G298 (kcal/mol) = -57.53
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C4H7(52); C4H8(145), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H8(145)=C3H5(32)+C4H7(52) 2.900e+12 0.000 -0.130
521. C3H5(32) + C4H7(52) C4H8(43) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+1.5+3.4+4.5
Arrhenius(A=(5.47587e-09,'m^3/(mol*s)'), n=4.34, Ea=(61.6094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 1.17
G298 (kcal/mol) = -6.95
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C4H7(52), C4H8(43); ! Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H7(52)=C4H8(43)+C3H4(41) 5.476e-03 4.340 14.725
522. C4H8(43) + C3H4(42) C3H5(32) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C4H8(43), C4H7(52); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H4(42)=C3H5(32)+C4H7(52) 5.838e+00 3.867 5.322
523. C3H5(32) + C4H7(52) C3H6(18) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C4H7(52), C4H6(143); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C3H5(32)+C4H7(52)=C3H6(18)+C4H6(143) 8.420e-01 3.500 9.670
524. C3H5(32) + C4H7(52) C7H12(179) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -12.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C7H12(179); C4H7(52), C7H12(179); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C3H5(32)+C4H7(52)=C7H12(179) 1.308e+04 2.410 3.043
525. C3H5(32) + C4H7(52) C7H12(180) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.86966e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd]""")
H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -38.68
G298 (kcal/mol) = -75.43
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C7H12(180); C4H7(52), C7H12(180); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C3H5(32)+C4H7(52)=C7H12(180) 5.870e+13 -0.033 -0.010
526. C4H7(52) + C4H7(28) C4H6(30) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 5""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -53.57
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 5 C4H7(52)+C4H7(28)=C4H6(30)+C4H8(27) 1.150e+14 -0.350 0.000
527. C4H7(52) + C4H7(28) C4H6(140) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -41.76
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C4H7(52)+C4H7(28)=C4H6(140)+C4H8(27) 9.640e+11 0.000 6.000
528. C4H6(54) + C4H8(57) C4H7(52) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.4+7.5
Arrhenius(A=(376389,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 7""")
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -51.20
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 7 C4H6(54)+C4H8(57)=C4H7(52)+C4H7(28) 3.764e+11 0.608 0.456
529. C4H6(54) + C4H8(144) C4H7(52) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -49.64
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -48.45
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(144), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(54)+C4H8(144)=C4H7(52)+C4H7(28) 3.336e+13 -0.192 -0.001
530. C4H6(34) + C4H8(57) C4H7(52) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C4H8(57)=C4H7(52)+C4H7(28) 2.584e+13 -0.140 1.200
531. C4H6(34) + C4H8(144) C4H7(52) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(144), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+C4H8(144)=C4H7(52)+C4H7(28) 9.120e+14 -0.700 0.000
532. C4H8(16) + C4H6(54) C4H7(52) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -54.77
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(54)=C4H7(52)+C4H7(28) 4.727e+11 0.419 0.065
533. C4H8(16) + C4H6(105) C4H7(52) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.34
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -69.06
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C4H6(105)=C4H7(52)+C4H7(28) 4.840e+12 0.000 0.000
534. C4H6(105) + C4H8(57) C4H7(52) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -10.75
G298 (kcal/mol) = -65.49
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(105)+C4H8(57)=C4H7(52)+C4H7(28) 4.560e+14 -0.700 0.000
535. C4H7(52) + C4H7(28) C4H6(55) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6-0.1+2.4+3.8
Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")
H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C4H7(52), C4H8(27); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C4H7(52)+C4H7(28)=C4H6(55)+C4H8(27) 1.260e-02 4.340 23.910
536. C4H6(34) + C4H8(27) C4H7(52) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.2+6.7
Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C4H8(27)=C4H7(52)+C4H7(28) 1.692e-02 4.340 -1.200
537. C4H6(105) + C4H8(27) C4H7(52) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -3.34
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C4H6(105), C4H7(52); ! Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(105)+C4H8(27)=C4H7(52)+C4H7(28) 2.124e-02 4.340 3.400
538. C4H7(52) + C4H7(28) C8H14(181) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.6+3.0+3.8
Arrhenius(A=(1850,'cm^3/(mol*s)'), n=2.41, Ea=(55.0614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH]""")
H298 (kcal/mol) = -6.23
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = 4.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(181); C4H7(52), C8H14(181); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH] C4H7(52)+C4H7(28)=C8H14(181) 1.850e+03 2.410 13.160
539. C4H7(52) + C4H7(28) C8H14(182) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.3
Arrhenius(A=(3860,'cm^3/(mol*s)'), n=2.41, Ea=(47.5721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdCsH]""")
H298 (kcal/mol) = -8.24
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = 0.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(182); C4H7(52), C8H14(182); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdCsH] C4H7(52)+C4H7(28)=C8H14(182) 3.860e+03 2.410 11.370
540. C4H7(52) + C4H7(28) C8H14(183) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(183); C4H7(52), C8H14(183); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C4H7(52)+C4H7(28)=C8H14(183) 1.399e+03 2.421 5.401
541. C4H7(52) + C4H7(28) C8H14(184) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(184); C4H7(52), C8H14(184); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(52)+C4H7(28)=C8H14(184) 3.194e+03 2.443 5.124
542. C8H14(185) C4H7(52) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.29
S298 (cal/mol*K) = 16.34
G298 (kcal/mol) = -61.16
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(185), C4H7(28); C8H14(185), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(185)=C4H7(52)+C4H7(28) 1.000e+13 0.000 0.000
543. C8H14(186) C4H7(52) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 20.90
G298 (kcal/mol) = -64.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(186), C4H7(28); C8H14(186), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(186)=C4H7(52)+C4H7(28) 2.000e+13 0.000 0.000
544. C8H14(187) C4H7(52) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 20.21
G298 (kcal/mol) = -64.33
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(187), C4H7(28); C8H14(187), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(187)=C4H7(52)+C4H7(28) 1.000e+13 0.000 0.000
545. C8H14(188) C4H7(52) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -60.31
S298 (cal/mol*K) = 24.77
G298 (kcal/mol) = -67.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(188), C4H7(28); C8H14(188), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(188)=C4H7(52)+C4H7(28) 2.000e+13 0.000 0.000
546. C4H7(52) + C4H7(28) C8H14(189) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.5+7.4+7.3
Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")
H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(189); C4H7(52), C8H14(189); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C4H7(52)+C4H7(28)=C8H14(189) 9.793e+14 -0.525 -0.250
547. C4H7(52) + C4H7(28) C8H14(190) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -4.14
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 7.78
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(190); C4H7(52), C8H14(190); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 4 C4H7(52)+C4H7(28)=C8H14(190) 2.768e+11 0.000 43.720
548. C4H7(52) + C4H7(28) C8H14(191) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -4.14
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 7.78
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(191); C4H7(52), C8H14(191); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] ! Multiplied by reaction path degeneracy 4 C4H7(52)+C4H7(28)=C8H14(191) 2.768e+11 0.000 43.720
549. C4H7(52) + C4H7(28) C4H8(43) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -10.04
G298 (kcal/mol) = -55.91
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C4H7(52), C4H8(43); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(28)=C4H8(43)+C4H6(30) 2.900e+12 0.000 -0.130
550. C4H6(54) + C4H8(145) C4H7(52) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -51.20
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(145), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C4H8(145)=C4H7(52)+C4H7(28) 2.363e+11 0.419 0.065
551. C4H6(34) + C4H8(145) C4H7(52) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C4H7(52); C4H8(145), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C4H8(145)=C4H7(52)+C4H7(28) 2.420e+12 0.000 0.000
552. C4H8(43) + C4H6(55) C4H7(52) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.9+5.7+6.2
Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15
! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(55)=C4H7(52)+C4H7(28) 7.560e-03 4.340 -0.200
553. C4H8(43) + C4H6(34) C4H7(52) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.9+6.4
Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(34)=C4H7(52)+C4H7(28) 1.332e-02 4.340 0.100
554. C4H7(52) + C4H7(28) C4H6(143) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(52)+C4H7(28)=C4H6(143)+C4H8(27) 1.280e-03 4.340 9.700
555. C4H7(52) + C4H7(28) C8H14(192) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.3+3.7+4.5
Arrhenius(A=(10600,'cm^3/(mol*s)'), n=2.41, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH]""")
H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.76
G298 (kcal/mol) = 1.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(192); C4H7(52), C8H14(192); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH] C4H7(52)+C4H7(28)=C8H14(192) 1.060e+04 2.410 13.400
556. C4H7(52) + C4H7(28) C8H14(193) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.0+4.3+5.0
Arrhenius(A=(22200,'cm^3/(mol*s)'), n=2.41, Ea=(48.5762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH]""")
H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.89
G298 (kcal/mol) = -0.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(193); C4H7(52), C8H14(193); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH] C4H7(52)+C4H7(28)=C8H14(193) 2.220e+04 2.410 11.610
557. C4H7(52) + C4H7(28) C8H14(194) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C8H14(194); C4H7(52), C8H14(194); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(52)+C4H7(28)=C8H14(194) 3.194e+03 2.443 5.124
558. C8H14(195) C4H7(52) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.30
S298 (cal/mol*K) = 21.20
G298 (kcal/mol) = -64.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(195), C4H7(28); C8H14(195), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(195)=C4H7(52)+C4H7(28) 1.000e+13 0.000 0.000
559. C8H14(196) C4H7(52) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -60.31
S298 (cal/mol*K) = 25.07
G298 (kcal/mol) = -67.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(196), C4H7(28); C8H14(196), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(196)=C4H7(52)+C4H7(28) 1.000e+13 0.000 0.000
560. C4H7(52) + C4H7(28) C8H14(197) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C8H14(197); C4H7(52), C8H14(197); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C4H7(52)+C4H7(28)=C8H14(197) 2.050e+13 0.000 -0.130
561. C4H7(52) + C4H7(28) C8H14(198) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.73
S298 (cal/mol*K) = -43.42
G298 (kcal/mol) = 9.21
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(198); C4H7(52), C8H14(198); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(28)=C8H14(198) 1.384e+11 0.000 43.720
562. C4H7(52) + C4H7(28) C8H14(199) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.73
S298 (cal/mol*K) = -43.42
G298 (kcal/mol) = 9.21
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C8H14(199); C4H7(52), C8H14(199); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(28)=C8H14(199) 1.384e+11 0.000 43.720
563. C4H7(50) + C4H7(52) C4H6(30) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -53.48
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(30); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(50)+C4H7(52)=C4H6(30)+CC1CC1(93) 6.900e+13 -0.350 0.000
564. C4H7(50) + C4H7(52) CC1CC1(93) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -41.67
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(140); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C4H7(50)+C4H7(52)=CC1CC1(93)+C4H6(140) 9.640e+11 0.000 6.000
565. C4H7(50) + C4H7(52) C4H6(87) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -39.55
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -38.61
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C4H7(52), C4H8(27); ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] C4H7(50)+C4H7(52)=C4H6(87)+C4H8(27) 2.560e+13 -0.350 0.000
566. C4H6(91) + C4H8(57) C4H7(50) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+6.8+6.8
Arrhenius(A=(7.88814e+07,'m^3/(mol*s)'), n=-0.28, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/NonDeC;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -86.10
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -80.83
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H/NonDeC;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(91)+C4H8(57)=C4H7(50)+C4H7(52) 7.888e+13 -0.280 1.200
567. C4H6(91) + C4H8(144) C4H7(50) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.8
Arrhenius(A=(1.266e+15,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -83.45
S298 (cal/mol*K) = -18.05
G298 (kcal/mol) = -78.08
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(91)+C4H8(144)=C4H7(50)+C4H7(52) 1.266e+15 -0.700 0.000
568. C4H7(50) + C4H7(52) C4H6(91) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+0.9+3.2+4.5
Arrhenius(A=(0.02952,'cm^3/(mol*s)'), n=4.34, Ea=(87.7938,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_rad/H/CdCs] Multiplied by reaction path degeneracy 4 Ea raised from 87.5 to 87.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.91
S298 (cal/mol*K) = 7.48
G298 (kcal/mol) = 18.68
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C4H7(52), C4H8(27); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 4 ! Ea raised from 87.5 to 87.8 kJ/mol to match endothermicity of reaction. C4H7(50)+C4H7(52)=C4H6(91)+C4H8(27) 2.952e-02 4.340 20.983
569. C4H6(105) + CC1CC1(93) C4H7(50) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.2+5.3+6.0
Arrhenius(A=(1.40773e-09,'m^3/(mol*s)'), n=4.605, Ea=(14.4348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -3.43
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C4H6(105), C4H7(52); ! Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(105)+CC1CC1(93)=C4H7(50)+C4H7(52) 1.408e-03 4.605 3.450
570. C4H7(50) + C4H7(52) C8H14(200) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 0.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(200); C4H7(52), C8H14(200); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(200) 1.399e+03 2.421 5.401
571. C4H7(50) + C4H7(52) C8H14(201) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.65
G298 (kcal/mol) = -0.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(201); C4H7(52), C8H14(201); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(201) 3.194e+03 2.443 5.124
572. C4H7(50) + C4H7(52) C8H14(202) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.5+7.4+7.3
Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs]""")
H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -41.05
G298 (kcal/mol) = -61.20
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(202); C4H7(52), C8H14(202); ! Estimated using template [C_rad/H2/Cs;C_sec_rad] for rate rule [C_rad/H2/Cs;C_rad/H/CdCs] C4H7(50)+C4H7(52)=C8H14(202) 9.793e+14 -0.525 -0.250
573. C4H7(50) + C4H7(52) C4H8(43) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.9+5.9+5.9
Arrhenius(A=(7.83e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -42.66
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -40.95
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad] C4H7(50)+C4H7(52)=C4H8(43)+C4H6(87) 7.830e+11 0.000 -0.130
574. C4H6(91) + C4H8(145) C4H7(50) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -86.10
S298 (cal/mol*K) = -17.71
G298 (kcal/mol) = -80.83
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(91)+C4H8(145)=C4H7(50)+C4H7(52) 1.026e+14 -0.350 0.000
575. C4H8(43) + C4H6(91) C4H7(50) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.4+5.1
Arrhenius(A=(0.002016,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -17.80
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -16.34
! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(91)=C4H7(50)+C4H7(52) 2.016e-03 4.340 4.700
576. C4H7(50) + C4H7(52) CC1CC1(93) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C4H7(50)+C4H7(52)=CC1CC1(93)+C4H6(143) 1.280e-03 4.340 9.700
577. C4H7(50) + C4H7(52) C8H14(203) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -31.50
G298 (kcal/mol) = 0.90
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C8H14(203); C4H7(52), C8H14(203); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C4H7(50)+C4H7(52)=C8H14(203) 3.194e+03 2.443 5.124
578. C4H7(50) + C4H7(52) C8H14(204) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -39.20
G298 (kcal/mol) = -62.70
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C8H14(204); C4H7(52), C8H14(204); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C4H7(50)+C4H7(52)=C8H14(204) 2.050e+13 0.000 -0.130
579. C4H5(36) + C4H8(57) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = -86.55
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(57), C4H6(30); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C4H8(57)=C4H6(30)+C4H7(52) 2.584e+13 -0.140 1.200
580. C4H5(36) + C4H8(144) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -16.30
G298 (kcal/mol) = -83.80
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(144), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+C4H8(144)=C4H6(30)+C4H7(52) 9.120e+14 -0.700 0.000
581. C4H6(54) + C4H7(28) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = -56.73
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C4H7(28)=C4H6(30)+C4H7(52) 2.000e+10 0.000 0.000
582. C4H6(105) + C4H7(28) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.30
S298 (cal/mol*K) = -14.36
G298 (kcal/mol) = -71.03
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(105)+C4H7(28)=C4H6(30)+C4H7(52) 2.420e+12 0.000 0.000
583. C4H7(52) + C4H6(54) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -42.62
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H6(54)=C4H6(30)+C4H7(52) 1.500e+11 0.000 0.000
584. C4H6(105) + C4H7(52) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -56.92
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H6(105)+C4H7(52)=C4H6(30)+C4H7(52) 4.560e+14 -0.700 0.000
585. C4H6(30) + C4H7(52) C4H5(106) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+0.6+3.0+4.4
Arrhenius(A=(0.0354,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 14.71
S298 (cal/mol*K) = 5.05
G298 (kcal/mol) = 13.20
! Template reaction: H_Abstraction ! Flux pairs: C4H6(30), C4H5(106); C4H7(52), C4H8(27); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C4H5(106)+C4H8(27) 3.540e-02 4.340 22.800
586. C4H5(36) + C4H8(27) C4H6(30) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.2+6.7
Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -24.40
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C4H8(27)=C4H6(30)+C4H7(52) 1.692e-02 4.340 -1.200
587. C4H6(30) + C4H7(52) C8H13(205) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+2.1+3.4+4.2
Arrhenius(A=(4860,'cm^3/(mol*s)'), n=2.41, Ea=(54.8522,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.62
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 5.11
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(205); C4H7(52), C8H13(205); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(205) 4.860e+03 2.410 13.110
588. C4H6(30) + C4H7(52) C8H13(206) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+5.0
Arrhenius(A=(8660,'cm^3/(mol*s)'), n=2.41, Ea=(35.8569,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.47
S298 (cal/mol*K) = -32.91
G298 (kcal/mol) = -7.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(206); C4H7(52), C8H13(206); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(206) 8.660e+03 2.410 8.570
589. C8H13(207) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.06
S298 (cal/mol*K) = 18.51
G298 (kcal/mol) = -52.58
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(207), C4H6(30); C8H13(207), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(207)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000
590. C8H13(208) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -48.27
S298 (cal/mol*K) = 23.07
G298 (kcal/mol) = -55.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(208), C4H6(30); C8H13(208), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H13(208)=C4H6(30)+C4H7(52) 2.000e+13 0.000 0.000
591. C8H13(209) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -60.91
S298 (cal/mol*K) = 14.89
G298 (kcal/mol) = -65.35
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(209), C4H6(30); C8H13(209), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(209)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000
592. C8H13(210) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -62.92
S298 (cal/mol*K) = 19.45
G298 (kcal/mol) = -68.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(210), C4H6(30); C8H13(210), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H13(210)=C4H6(30)+C4H7(52) 2.000e+13 0.000 0.000
593. C4H6(30) + C4H7(52) C8H13(211) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3-1.6+0.3+1.3
Arrhenius(A=(42.4065,'m^3/(mol*s)'), n=0.735, Ea=(104.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -25.74
S298 (cal/mol*K) = -41.05
G298 (kcal/mol) = -13.51
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H13(211); C4H7(52), C8H13(211); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(211) 4.241e+07 0.735 24.985
594. C4H6(30) + C4H7(52) C8H13(212) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = 0.07
S298 (cal/mol*K) = -34.70
G298 (kcal/mol) = 10.41
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(212); C4H7(52), C8H13(212); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(52)=C8H13(212) 5.536e+11 0.000 43.720
595. C4H6(30) + C4H7(52) C8H13(213) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = 0.07
S298 (cal/mol*K) = -34.70
G298 (kcal/mol) = 10.41
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(213); C4H7(52), C8H13(213); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C4H7(52)=C8H13(213) 5.536e+11 0.000 43.720
596. C4H5(36) + C4H8(145) C4H6(30) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = -86.55
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C4H7(52); C4H8(145), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C4H8(145)=C4H6(30)+C4H7(52) 2.420e+12 0.000 0.000
597. C4H8(43) + C4H5(106) C4H6(30) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.1+4.5+5.3
Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/Cd] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = -10.87
! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H5(106)=C4H6(30)+C4H7(52) 6.180e-03 4.340 7.700
598. C4H8(43) + C4H5(36) C4H6(30) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.9+6.4
Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H5(36)=C4H6(30)+C4H7(52) 1.332e-02 4.340 0.100
599. C4H6(30) + C4H7(52) C8H13(214) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.8+4.2+4.9
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.41, Ea=(55.8564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.57
S298 (cal/mol*K) = -27.44
G298 (kcal/mol) = 3.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(214); C4H7(52), C8H13(214); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(214) 2.800e+04 2.410 13.350
600. C4H6(30) + C4H7(52) C8H13(215) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.0+5.1+5.7
Arrhenius(A=(49800,'cm^3/(mol*s)'), n=2.41, Ea=(36.861,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -9.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C8H13(215); C4H7(52), C8H13(215); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C4H7(52)=C8H13(215) 4.980e+04 2.410 8.810
601. C8H13(216) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -48.27
S298 (cal/mol*K) = 23.37
G298 (kcal/mol) = -55.24
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(216), C4H6(30); C8H13(216), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(216)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000
602. C8H13(217) C4H6(30) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -62.92
S298 (cal/mol*K) = 19.75
G298 (kcal/mol) = -68.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(217), C4H6(30); C8H13(217), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(217)=C4H6(30)+C4H7(52) 1.000e+13 0.000 0.000
603. C4H6(30) + C4H7(52) C8H13(218) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3-1.6+0.3+1.3
Arrhenius(A=(42.4065,'m^3/(mol*s)'), n=0.735, Ea=(104.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -25.33
S298 (cal/mol*K) = -44.46
G298 (kcal/mol) = -12.08
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C8H13(218); C4H7(52), C8H13(218); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(218) 4.241e+07 0.735 24.985
604. C4H6(30) + C4H7(52) C8H13(219) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.48
S298 (cal/mol*K) = -38.10
G298 (kcal/mol) = 11.83
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(219); C4H7(52), C8H13(219); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(219) 2.768e+11 0.000 43.720
605. C4H6(30) + C4H7(52) C8H13(220) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.48
S298 (cal/mol*K) = -38.10
G298 (kcal/mol) = 11.83
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C8H13(220); C4H7(52), C8H13(220); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C4H7(52)=C8H13(220) 2.768e+11 0.000 43.720
606. C4H7(52) + C4H7(52) C4H6(30) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -39.78
S298 (cal/mol*K) = -1.07
G298 (kcal/mol) = -39.47
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(30); ! Estimated using template [C_sec_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H7(52)=C4H6(30)+C4H8(27) 1.500e+11 0.000 0.000
607. C4H7(52) + C4H7(52) C4H6(140) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.7+5.9+6.0
Arrhenius(A=(1.86937e+06,'m^3/(mol*s)'), n=0, Ea=(11.4014,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad]""")
H298 (kcal/mol) = -27.01
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = -27.65
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(140); ! Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad] C4H7(52)+C4H7(52)=C4H6(140)+C4H8(27) 1.869e+12 0.000 2.725
608. C4H6(54) + C4H8(57) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -65.30
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(54)+C4H8(57)=C4H7(52)+C4H7(52) 2.151e+11 0.608 0.456
609. C4H6(54) + C4H8(144) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -10.41
G298 (kcal/mol) = -62.55
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(54)+C4H8(144)=C4H7(52)+C4H7(52) 3.336e+13 -0.192 -0.001
610. C4H6(105) + C4H8(57) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(105)+C4H8(57)=C4H7(52)+C4H7(52) 2.584e+13 -0.140 1.200
611. C4H6(105) + C4H8(144) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -82.05
S298 (cal/mol*K) = -17.47
G298 (kcal/mol) = -76.85
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(105)+C4H8(144)=C4H7(52)+C4H7(52) 9.120e+14 -0.700 0.000
612. C4H6(105) + C4H8(27) C4H7(52) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.2+6.7
Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.51
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -17.45
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C4H8(27), C4H7(52); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(105)+C4H8(27)=C4H7(52)+C4H7(52) 1.692e-02 4.340 -1.200
613. C4H7(52) + C4H7(52) C8H14(221) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.1+3.3+4.1
Arrhenius(A=(0.00262357,'m^3/(mol*s)'), n=2.41, Ea=(49.5799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH]""")
H298 (kcal/mol) = 7.13
S298 (cal/mol*K) = -27.20
G298 (kcal/mol) = 15.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(221); C4H7(52), C8H14(221); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(221) 2.624e+03 2.410 11.850
614. C4H7(52) + C4H7(52) C8H14(222) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.2+3.4+4.1
Arrhenius(A=(0.00188149,'m^3/(mol*s)'), n=2.445, Ea=(46.6462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdCsH]""")
H298 (kcal/mol) = 5.12
S298 (cal/mol*K) = -22.65
G298 (kcal/mol) = 11.87
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(222); C4H7(52), C8H14(222); ! Estimated using an average for rate rule [Cd_R;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(222) 1.881e+03 2.445 11.149
615. C8H14(223) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.65
S298 (cal/mol*K) = 9.62
G298 (kcal/mol) = -72.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(223), C4H7(52); C8H14(223), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(223)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000
616. C8H14(224) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = 12.80
G298 (kcal/mol) = -75.48
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(224), C4H7(52); C8H14(224), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(224)=C4H7(52)+C4H7(52) 2.000e+13 0.000 0.000
617. C8H14(225) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 18.74
G298 (kcal/mol) = -79.26
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(225), C4H7(52); C8H14(225), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C8H14(225)=C4H7(52)+C4H7(52) 4.000e+13 0.000 0.000
618. C4H7(52) + C4H7(52) C8H14(226) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.27475e+08,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_sec_rad] for rate rule [C_rad/H/CdCs;C_rad/H/CdCs]""")
H298 (kcal/mol) = -59.41
S298 (cal/mol*K) = -38.42
G298 (kcal/mol) = -47.96
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(226); C4H7(52), C8H14(226); ! Estimated using template [C_sec_rad;C_sec_rad] for rate rule [C_rad/H/CdCs;C_rad/H/CdCs] C4H7(52)+C4H7(52)=C8H14(226) 1.275e+14 -0.350 0.000
619. C4H7(52) + C4H7(52) C8H14(227) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 9.22
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 18.94
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(227); C4H7(52), C8H14(227); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(227) 1.384e+11 0.000 43.720
620. C4H7(52) + C4H7(52) C8H14(228) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 9.22
S298 (cal/mol*K) = -33.98
G298 (kcal/mol) = 19.35
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(228); C4H7(52), C8H14(228); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(228) 1.384e+11 0.000 43.720
621. C4H7(52) + C4H7(52) C4H8(43) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -3.66
G298 (kcal/mol) = -41.80
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C4H7(52), C4H8(43); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C4H7(52)=C4H8(43)+C4H6(30) 6.870e+13 -0.350 -0.130
622. C4H7(52) + C4H7(52) C4H8(43) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.6+4.1+4.3
Arrhenius(A=(8.43e+10,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]""")
H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -29.99
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C4H7(52), C4H8(43); ! Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad] C4H7(52)+C4H7(52)=C4H8(43)+C4H6(140) 8.430e+10 0.000 6.000
623. C4H6(54) + C4H8(145) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -65.30
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C4H7(52); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C4H8(145)=C4H7(52)+C4H7(52) 2.363e+11 0.419 0.065
624. C4H6(105) + C4H8(145) C4H7(52) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C4H7(52); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(105)+C4H8(145)=C4H7(52)+C4H7(52) 2.420e+12 0.000 0.000
625. C4H8(43) + C4H6(105) C4H7(52) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.9+6.4
Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -15.11
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(105)=C4H7(52)+C4H7(52) 1.332e-02 4.340 0.100
626. C4H7(52) + C4H7(52) C4H6(143) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6-0.1+2.4+3.8
Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")
H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C4H7(52), C4H6(143); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C4H7(52)+C4H7(52)=C4H6(143)+C4H8(27) 1.260e-02 4.340 23.910
627. C4H7(52) + C4H7(52) C8H14(229) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.8+4.1+4.8
Arrhenius(A=(0.0150618,'m^3/(mol*s)'), n=2.41, Ea=(50.5835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH]""")
H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = 12.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(229); C4H7(52), C8H14(229); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(229) 1.506e+04 2.410 12.090
628. C4H7(52) + C4H7(52) C8H14(230) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.1+4.8
Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")
H298 (kcal/mol) = 4.17
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 10.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(230); C4H7(52), C8H14(230); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(230) 8.503e+03 2.519 12.779
629. C4H7(52) + C4H7(52) C8H14(231) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.2+3.4+4.1
Arrhenius(A=(0.00188149,'m^3/(mol*s)'), n=2.445, Ea=(46.6462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdCsH]""")
H298 (kcal/mol) = 7.13
S298 (cal/mol*K) = -27.50
G298 (kcal/mol) = 15.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(231); C4H7(52), C8H14(231); ! Estimated using an average for rate rule [Cd_R;CsJ-CdCsH] C4H7(52)+C4H7(52)=C8H14(231) 1.881e+03 2.445 11.149
630. C8H14(232) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = 13.10
G298 (kcal/mol) = -75.57
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(232), C4H7(52); C8H14(232), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(232)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000
631. C8H14(233) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 17.66
G298 (kcal/mol) = -78.94
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(233), C4H7(52); C8H14(233), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H14(233)=C4H7(52)+C4H7(52) 2.000e+13 0.000 0.000
632. C4H7(52) + C4H7(52) C8H14(234) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 9.63
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = 20.36
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(234); C4H7(52), C8H14(234); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(234) 1.384e+11 0.000 43.720
633. C4H7(52) + C4H7(52) C8H14(235) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 9.63
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = 20.36
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C8H14(235); C4H7(52), C8H14(235); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C4H7(52)=C8H14(235) 1.384e+11 0.000 43.720
634. C4H7(52) + C4H7(52) C8H14(236) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.0+7.0
Arrhenius(A=(3.42491e+07,'m^3/(mol*s)'), n=-0.175, Ea=(-0.81588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -60.36
S298 (cal/mol*K) = -35.20
G298 (kcal/mol) = -49.88
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(236); C4H7(52), C8H14(236); ! Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd] C4H7(52)+C4H7(52)=C8H14(236) 3.425e+13 -0.175 -0.195
635. C4H8(43) + C4H6(143) C4H7(52) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.9+5.7+6.2
Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15
! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C4H8(43), C4H7(52); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C4H6(143)=C4H7(52)+C4H7(52) 7.560e-03 4.340 -0.200
636. C4H7(52) + C4H7(52) C8H14(237) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.1+4.8
Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")
H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.65
G298 (kcal/mol) = 13.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C8H14(237); C4H7(52), C8H14(237); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C4H7(52)+C4H7(52)=C8H14(237) 8.503e+03 2.519 12.779
637. C8H14(238) C4H7(52) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 19.34
G298 (kcal/mol) = -79.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H14(238), C4H7(52); C8H14(238), C4H7(52); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H14(238)=C4H7(52)+C4H7(52) 1.000e+13 0.000 0.000
638. C4H7(52) + C4H7(52) C8H14(239) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.0+7.0
Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd]""")
H298 (kcal/mol) = -61.31
S298 (cal/mol*K) = -34.72
G298 (kcal/mol) = -50.97
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C8H14(239); C4H7(52), C8H14(239); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] C4H7(52)+C4H7(52)=C8H14(239) 1.020e+13 0.000 -0.260
639. C2H4(8) + CH2(2) C3H6(18) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.9
Arrhenius(A=(5.3e+12,'cm^3/(mol*s)','*|/',0.25), n=0.0073, Ea=(-1.054,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training""")
H298 (kcal/mol) = -110.41
S298 (cal/mol*K) = -33.86
G298 (kcal/mol) = -100.32
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C3H6(18); C2H4(8), C3H6(18); ! Matched reaction 2 CH2 + C2H4 <=> CH3CHCH2 in 1,2_Insertion_carbene/training C2H4(8)+CH2(2)=C3H6(18) 5.300e+12 0.007 -1.054
642. C3H6(20) C3H6(18) 1,2-Birad_to_alkene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.262e+08,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Y_12_10] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39
! Template reaction: 1,2-Birad_to_alkene ! Flux pairs: C3H6(20), C3H6(18); ! Exact match found for rate rule [Y_12_10] ! Multiplied by reaction path degeneracy 2 C3H6(20)=C3H6(18) 1.262e+08 0.000 0.000
644. CH2(7) + C3H7(14) C3H6(18) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -77.68
S298 (cal/mol*K) = -5.75
G298 (kcal/mol) = -75.97
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H7(14), C3H6(18); ! Exact match found for rate rule [CH2_triplet;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C3H7(14)=C3H6(18)+CH3(4) 3.620e+12 0.000 0.000
645. CH2(7) + C3H7(19) C3H6(18) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.806e+14,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.03
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -73.40
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H7(19), C3H6(18); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 CH2(7)+C3H7(19)=C3H6(18)+CH3(4) 1.806e+14 0.000 0.000
648. C3H6(18) + CH3(4) C4H9(240) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.6+5.2
Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2.41, Ea=(29.7482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH]""")
H298 (kcal/mol) = -23.05
S298 (cal/mol*K) = -33.85
G298 (kcal/mol) = -12.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H9(240); C3H6(18), C4H9(240); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-HHH] C3H6(18)+CH3(4)=C4H9(240) 1.000e+04 2.410 7.110
649. C3H6(18) + CH3(4) C4H9(241) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.2+5.0+5.5
Arrhenius(A=(0.00731779,'m^3/(mol*s)'), n=2.486, Ea=(21.6731,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-HHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-HHH]""")
H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -29.75
G298 (kcal/mol) = -14.59
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H9(241); C3H6(18), C4H9(241); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-HHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-HHH] C3H6(18)+CH3(4)=C4H9(241) 7.318e+03 2.486 5.180
650. C2H4(9) + C3H7(14) C3H6(18) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C3H7(14)=C3H6(18)+C2H5(5) 4.727e+11 0.419 0.065
651. C2H4(9) + C3H7(19) C3H6(18) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.2
Arrhenius(A=(6.67251e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -63.21
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C2H4(9)+C3H7(19)=C3H6(18)+C2H5(5) 6.673e+13 -0.192 -0.001
654. C3H6(18) + C2H5(5) C5H11(242) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H11(242); C3H6(18), C5H11(242); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C2H5(5)=C5H11(242) 1.020e+03 2.410 6.540
655. C3H6(18) + C2H5(5) C5H11(243) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.6+5.0
Arrhenius(A=(0.00233056,'m^3/(mol*s)'), n=2.486, Ea=(20.4807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H11(243); C3H6(18), C5H11(243); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C2H5(5)=C5H11(243) 2.331e+03 2.486 4.895
662. C5H10(244) C2H4(8) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.98
S298 (cal/mol*K) = 23.01
G298 (kcal/mol) = -49.84
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H10(244), C2H4(8); C5H10(244), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H10(244)=C2H4(8)+C3H6(18) 1.000e+13 0.000 0.000
663. C5H10(58) C2H4(8) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 27.11
G298 (kcal/mol) = -52.27
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H10(58), C2H4(8); C5H10(58), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H10(58)=C2H4(8)+C3H6(18) 1.000e+13 0.000 0.000
664. C2H4(8) + C3H6(18) C5H10(245) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2-3.6-0.5+1.1
Arrhenius(A=(8.304e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -17.86
S298 (cal/mol*K) = -42.06
G298 (kcal/mol) = -5.33
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C5H10(245); C3H6(18), C5H10(245); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 12 C2H4(8)+C3H6(18)=C5H10(245) 8.304e+11 0.000 43.720
666. C3H6(20) + C3H7(14) C3H6(18) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H7(14)=C3H6(18)+C3H7(14) 2.363e+11 0.419 0.065
667. C3H6(20) + C3H7(19) C3H6(18) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -59.82
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C3H7(19)=C3H6(18)+C3H7(14) 3.336e+13 -0.192 -0.001
668. C3H7(14) + C3H6(21) C3H6(18) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C3H6(21)=C3H6(18)+C3H7(14) 5.800e+12 0.000 0.000
669. C3H7(19) + C3H6(21) C3H6(18) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.3+7.3
Arrhenius(A=(2.76e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -63.21
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H7(19)+C3H6(21)=C3H6(18)+C3H7(14) 2.760e+14 -0.350 0.000
670. C3H6(18) + C3H7(14) C3H5(40) + CCC(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.4+4.5+5.2
Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -10.95
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H7(14)=C3H5(40)+CCC(10) 1.008e-04 4.750 4.130
671. C3H6(18) + C3H7(14) C3H5(39) + CCC(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 8.79
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H6(18)+C3H7(14)=C3H5(39)+CCC(10) 1.280e-03 4.340 9.700
672. C3H5(32) + CCC(10) C3H6(18) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C3H5(32)+CCC(10)=C3H6(18)+C3H7(14) 1.866e-04 4.870 3.500
673. C3H6(18) + C3H7(14) C6H13(246) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H13(246); C3H6(18), C6H13(246); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C3H7(14)=C6H13(246) 1.020e+03 2.410 6.540
674. C3H6(18) + C3H7(14) C6H13(247) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.6+5.0
Arrhenius(A=(0.00233056,'m^3/(mol*s)'), n=2.486, Ea=(20.4807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H13(247); C3H6(18), C6H13(247); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C3H7(14)=C6H13(247) 2.331e+03 2.486 4.895
675. C3H7(14) + C2H2(26) C2H3(13) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -76.48
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H6(18); C3H7(14), C2H3(13); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C2H2(26)=C2H3(13)+C3H6(18) 4.727e+11 0.419 0.065
676. C3H7(19) + C2H2(26) C2H3(13) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.2
Arrhenius(A=(6.67251e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = -73.91
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H6(18); C3H7(19), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H7(19)+C2H2(26)=C2H3(13)+C3H6(18) 6.673e+13 -0.192 -0.001
679. C2H3(13) + C3H6(18) C5H9(107) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.4+5.0+5.4
Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")
H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -36.36
G298 (kcal/mol) = -23.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H9(107); C3H6(18), C5H9(107); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C2H3(13)+C3H6(18)=C5H9(107) 6.870e+03 2.410 3.280
680. C2H3(13) + C3H6(18) C5H9(248) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H]""")
H298 (kcal/mol) = -34.96
S298 (cal/mol*K) = -32.26
G298 (kcal/mol) = -25.35
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H9(248); C3H6(18), C5H9(248); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H] C2H3(13)+C3H6(18)=C5H9(248) 1.440e+04 2.410 1.490
682. C5H8(249) C3H6(18) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = 22.28
G298 (kcal/mol) = -48.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(249), C#C(25); C5H8(249), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(249)=C3H6(18)+C#C(25) 1.000e+13 0.000 0.000
683. C5H8(250) C3H6(18) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.55
S298 (cal/mol*K) = 26.38
G298 (kcal/mol) = -50.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(250), C#C(25); C5H8(250), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(250)=C3H6(18)+C#C(25) 1.000e+13 0.000 0.000
684. C3H4(41) + C3H7(14) C3H5(32) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -48.51
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -46.64
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H6(18); C3H7(14), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H7(14)=C3H5(32)+C3H6(18) 2.900e+12 0.000 -0.130
685. C3H4(41) + C3H7(19) C3H5(32) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -45.86
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -44.08
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H6(18); C3H7(19), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+C3H7(19)=C3H5(32)+C3H6(18) 1.374e+14 -0.350 -0.130
688. C3H5(32) + C3H6(18) C6H11(251) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.4+5.0+5.4
Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")
H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -36.36
G298 (kcal/mol) = -23.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H11(251); C3H6(18), C6H11(251); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C3H5(32)+C3H6(18)=C6H11(251) 6.870e+03 2.410 3.280
689. C3H5(32) + C3H6(18) C6H11(252) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H]""")
H298 (kcal/mol) = -34.96
S298 (cal/mol*K) = -32.26
G298 (kcal/mol) = -25.35
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H11(252); C3H6(18), C6H11(252); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H] C3H5(32)+C3H6(18)=C6H11(252) 1.440e+04 2.410 1.490
690. C3H7(14) + C4H6(54) C3H6(18) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = 4.03
G298 (kcal/mol) = -40.31
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(14), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(54)=C3H6(18)+C4H7(28) 2.363e+11 0.419 0.065
691. C3H7(19) + C4H6(54) C3H6(18) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -36.45
S298 (cal/mol*K) = 4.32
G298 (kcal/mol) = -37.74
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(19), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(54)=C3H6(18)+C4H7(28) 3.336e+13 -0.192 -0.001
692. C4H6(34) + C3H7(14) C3H6(18) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -76.07
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H6(18); C3H7(14), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C3H7(14)=C3H6(18)+C4H7(28) 2.420e+12 0.000 0.000
693. C4H6(34) + C3H7(19) C3H6(18) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -73.50
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H6(18); C3H7(19), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H6(34)+C3H7(19)=C3H6(18)+C4H7(28) 9.120e+14 -0.700 0.000
694. C3H5(40) + C4H8(16) C3H6(18) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -54.36
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(16), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H8(16)=C3H6(18)+C4H7(28) 5.800e+12 0.000 -0.130
695. C3H5(32) + C4H8(16) C3H6(18) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H5(32)+C4H8(16)=C3H6(18)+C4H7(28) 4.840e+12 0.000 0.000
696. C3H5(40) + C4H8(57) C3H6(18) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -5.06
G298 (kcal/mol) = -50.79
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(57), C4H7(28); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H5(40)+C4H8(57)=C3H6(18)+C4H7(28) 6.870e+13 -0.350 -0.130
697. C3H5(32) + C4H8(57) C3H6(18) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H8(57)=C3H6(18)+C4H7(28) 4.560e+14 -0.700 0.000
698. C3H6(18) + C4H7(28) C3H5(40) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.4+4.5+5.2
Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -11.36
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H7(28)=C3H5(40)+C4H8(27) 1.008e-04 4.750 4.130
699. C3H6(18) + C4H7(28) C3H5(39) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H6(18)+C4H7(28)=C3H5(39)+C4H8(27) 1.280e-03 4.340 9.700
700. C3H5(32) + C4H8(27) C3H6(18) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C4H8(27)=C3H6(18)+C4H7(28) 2.124e-02 4.340 3.400
701. C3H6(18) + C4H7(28) C7H13(253) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H13(253); C3H6(18), C7H13(253); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C4H7(28)=C7H13(253) 1.020e+03 2.410 6.540
702. C3H6(18) + C4H7(28) C7H13(254) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.6+5.0
Arrhenius(A=(0.00233056,'m^3/(mol*s)'), n=2.486, Ea=(20.4807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H13(254); C3H6(18), C7H13(254); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C4H7(28)=C7H13(254) 2.331e+03 2.486 4.895
703. C7H13(255) C3H6(18) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -43.10
S298 (cal/mol*K) = 23.83
G298 (kcal/mol) = -50.21
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(255), C4H7(28); C7H13(255), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(255)=C3H6(18)+C4H7(28) 1.000e+13 0.000 0.000
704. C7H13(256) C3H6(18) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.31
S298 (cal/mol*K) = 27.93
G298 (kcal/mol) = -52.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(256), C4H7(28); C7H13(256), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(256)=C3H6(18)+C4H7(28) 1.000e+13 0.000 0.000
705. C7H13(257) C3H6(18) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -45.11
S298 (cal/mol*K) = 27.70
G298 (kcal/mol) = -53.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(257), C4H7(28); C7H13(257), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(257)=C3H6(18)+C4H7(28) 1.000e+13 0.000 0.000
706. C7H13(258) C3H6(18) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.32
S298 (cal/mol*K) = 31.79
G298 (kcal/mol) = -55.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(258), C4H7(28); C7H13(258), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(258)=C3H6(18)+C4H7(28) 1.000e+13 0.000 0.000
707. C3H6(18) + C4H7(28) C7H13(259) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -47.04
G298 (kcal/mol) = -3.31
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H13(259); C3H6(18), C7H13(259); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(28)=C7H13(259) 2.768e+11 0.000 43.720
708. C3H6(18) + C4H7(28) C7H13(260) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -47.04
G298 (kcal/mol) = -3.31
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H13(260); C3H6(18), C7H13(260); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(28)=C7H13(260) 2.768e+11 0.000 43.720
709. C3H7(14) + C4H6(91) C3H6(18) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -72.91
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -69.94
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H7(14), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(91)=C3H6(18)+C4H7(50) 1.026e+14 -0.350 0.000
710. C3H7(19) + C4H6(91) C3H6(18) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.8
Arrhenius(A=(1.266e+15,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -70.26
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -67.37
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(91)=C3H6(18)+C4H7(50) 1.266e+15 -0.700 0.000
711. C3H6(18) + C4H7(50) C3H5(40) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.4+4.5+5.2
Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = -11.27
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H7(50)=C3H5(40)+CC1CC1(93) 1.008e-04 4.750 4.130
712. C3H6(18) + C4H7(50) C3H5(39) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 8.47
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C3H6(18)+C4H7(50)=C3H5(39)+CC1CC1(93) 1.280e-03 4.340 9.700
713. C3H5(32) + CC1CC1(93) C3H6(18) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+CC1CC1(93)=C3H6(18)+C4H7(50) 2.124e-02 4.340 3.400
714. C3H6(18) + C4H7(50) C7H13(261) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -10.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H13(261); C3H6(18), C7H13(261); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C3H6(18)+C4H7(50)=C7H13(261) 1.020e+03 2.410 6.540
715. C3H6(18) + C4H7(50) C7H13(262) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.6+5.0
Arrhenius(A=(0.00233056,'m^3/(mol*s)'), n=2.486, Ea=(20.4807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -34.13
G298 (kcal/mol) = -11.92
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H13(262); C3H6(18), C7H13(262); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C3H6(18)+C4H7(50)=C7H13(262) 2.331e+03 2.486 4.895
716. C4H5(36) + C3H7(14) C4H6(30) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = -75.66
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H6(18); C3H7(14), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C3H7(14)=C4H6(30)+C3H6(18) 2.420e+12 0.000 0.000
717. C4H5(36) + C3H7(19) C4H6(30) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -73.09
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H6(18); C3H7(19), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C4H5(36)+C3H7(19)=C4H6(30)+C3H6(18) 9.120e+14 -0.700 0.000
720. C7H12(263) C4H6(30) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.87
S298 (cal/mol*K) = 26.00
G298 (kcal/mol) = -41.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(263), C4H6(30); C7H12(263), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(263)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000
721. C7H12(264) C4H6(30) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.28
S298 (cal/mol*K) = 30.10
G298 (kcal/mol) = -43.25
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(264), C4H6(30); C7H12(264), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(264)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000
722. C7H12(265) C4H6(30) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.72
S298 (cal/mol*K) = 22.38
G298 (kcal/mol) = -54.39
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(265), C4H6(30); C7H12(265), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(265)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000
723. C7H12(266) C4H6(30) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -48.93
S298 (cal/mol*K) = 26.48
G298 (kcal/mol) = -56.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(266), C4H6(30); C7H12(266), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(266)=C4H6(30)+C3H6(18) 1.000e+13 0.000 0.000
724. C4H6(30) + C3H6(18) C7H12(267) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1-1.5+0.4+1.3
Arrhenius(A=(12635.9,'m^3/(mol*s)'), n=0, Ea=(106.838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -38.93
S298 (cal/mol*K) = -48.08
G298 (kcal/mol) = -24.60
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H12(267); C3H6(18), C7H12(267); ! Estimated using average of templates [diene_out;diene_in_2H;ene_HNd_2H] + [diene_unsub_unsub_out;diene_in_2H;ene_monosub_unsub] for rate rule ! [diene_unsub_unsub_out;diene_in_2H;ene_HNd_2H] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C3H6(18)=C7H12(267) 1.264e+10 0.000 25.535
725. C4H6(30) + C3H6(18) C7H12(268) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -0.69
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H12(268); C3H6(18), C7H12(268); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C3H6(18)=C7H12(268) 5.536e+11 0.000 43.720
726. C4H6(30) + C3H6(18) C7H12(269) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HNd] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = -0.69
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H12(269); C3H6(18), C7H12(269); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 8 C4H6(30)+C3H6(18)=C7H12(269) 5.536e+11 0.000 43.720
727. C3H7(14) + C4H6(54) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -54.41
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(14), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(54)=C3H6(18)+C4H7(52) 2.363e+11 0.419 0.065
728. C3H7(19) + C4H6(54) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -51.85
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H6(18); C3H7(19), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(54)=C3H6(18)+C4H7(52) 3.336e+13 -0.192 -0.001
729. C3H7(14) + C4H6(105) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.51
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = -68.71
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H6(18); C3H7(14), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C4H6(105)=C3H6(18)+C4H7(52) 2.420e+12 0.000 0.000
730. C3H7(19) + C4H6(105) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -68.86
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -66.14
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H6(18); C3H7(19), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H6(105)=C3H6(18)+C4H7(52) 9.120e+14 -0.700 0.000
731. C3H5(40) + C4H8(57) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.5+6.6
Arrhenius(A=(8.3513e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H8(57)=C3H6(18)+C4H7(52) 8.351e+12 -0.070 1.122
732. C3H5(32) + C4H8(57) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H5(32)+C4H8(57)=C3H6(18)+C4H7(52) 2.584e+13 -0.140 1.200
733. C3H5(40) + C4H8(144) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -62.14
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(144), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H5(40)+C4H8(144)=C3H6(18)+C4H7(52) 1.374e+14 -0.350 -0.130
734. C3H5(32) + C4H8(144) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H5(32)+C4H8(144)=C3H6(18)+C4H7(52) 9.120e+14 -0.700 0.000
735. C3H5(40) + C4H8(27) C3H6(18) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.5+4.1+5.1
Arrhenius(A=(0.00904,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;C_rad/H2/Cd] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -2.75
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H5(40), C3H6(18); ! Estimated using template [C/H2/CdCs;C_rad/H2/Cd] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H8(27)=C3H6(18)+C4H7(52) 9.040e-03 4.340 11.200
736. C3H6(18) + C4H7(52) C3H5(39) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6-0.1+2.4+3.8
Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(100.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs]""")
H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = 4.78
G298 (kcal/mol) = 22.49
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CdCs] C3H6(18)+C4H7(52)=C3H5(39)+C4H8(27) 1.260e-02 4.340 23.910
737. C3H5(32) + C4H8(27) C3H6(18) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.2+6.7
Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H5(32), C3H6(18); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H8(27)=C3H6(18)+C4H7(52) 1.692e-02 4.340 -1.200
738. C3H6(18) + C4H7(52) C7H13(270) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.6+3.0+3.8
Arrhenius(A=(1850,'cm^3/(mol*s)'), n=2.41, Ea=(55.0614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH]""")
H298 (kcal/mol) = -6.86
S298 (cal/mol*K) = -34.23
G298 (kcal/mol) = 3.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(270); C3H6(18), C7H13(270); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdCsH] C3H6(18)+C4H7(52)=C7H13(270) 1.850e+03 2.410 13.160
739. C3H6(18) + C4H7(52) C7H13(271) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.3
Arrhenius(A=(3860,'cm^3/(mol*s)'), n=2.41, Ea=(47.5721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CsJ-CdCsH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdCsH]""")
H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = -30.13
G298 (kcal/mol) = 0.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(271); C3H6(18), C7H13(271); ! Estimated using template [Cds-HH_Cds-CsH;CsJ-CdCsH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdCsH] C3H6(18)+C4H7(52)=C7H13(271) 3.860e+03 2.410 11.370
740. C7H13(272) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.46
S298 (cal/mol*K) = 15.73
G298 (kcal/mol) = -61.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(272), C4H7(52); C7H13(272), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(272)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000
741. C7H13(273) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -57.67
S298 (cal/mol*K) = 19.83
G298 (kcal/mol) = -63.58
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(273), C4H7(52); C7H13(273), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(273)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000
742. C7H13(274) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -58.47
S298 (cal/mol*K) = 20.29
G298 (kcal/mol) = -64.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(274), C4H7(52); C7H13(274), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H13(274)=C3H6(18)+C4H7(52) 2.000e+13 0.000 0.000
743. C7H13(275) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = 24.39
G298 (kcal/mol) = -66.95
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(275), C4H7(52); C7H13(275), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H13(275)=C3H6(18)+C4H7(52) 2.000e+13 0.000 0.000
744. C3H6(18) + C4H7(52) C7H13(276) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -3.97
S298 (cal/mol*K) = -39.63
G298 (kcal/mol) = 7.84
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(276); C3H6(18), C7H13(276); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(52)=C7H13(276) 2.768e+11 0.000 43.720
745. C3H6(18) + C4H7(52) C7H13(277) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H_HNd] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -3.97
S298 (cal/mol*K) = -39.63
G298 (kcal/mol) = 7.84
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(277); C3H6(18), C7H13(277); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 4 C3H6(18)+C4H7(52)=C7H13(277) 2.768e+11 0.000 43.720
746. C3H5(40) + C4H8(145) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C4H8(145), C4H7(52); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H8(145)=C3H6(18)+C4H7(52) 2.900e+12 0.000 -0.130
747. C3H5(32) + C4H8(145) C3H6(18) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C4H8(145)=C3H6(18)+C4H7(52) 2.420e+12 0.000 0.000
748. C4H8(43) + C3H5(40) C3H6(18) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+2.0+3.7+4.8
Arrhenius(A=(0.0087,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(40), C3H6(18); ! Estimated using template [C/H3/Cd;C_rad/H2/Cd] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H5(40)=C3H6(18)+C4H7(52) 8.700e-03 4.340 13.600
749. C4H8(43) + C3H5(39) C3H6(18) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.9+5.7+6.2
Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(39), C3H6(18); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H5(39)=C3H6(18)+C4H7(52) 7.560e-03 4.340 -0.200
750. C4H8(43) + C3H5(32) C3H6(18) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.9+6.4
Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H5(32), C3H6(18); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H5(32)=C3H6(18)+C4H7(52) 1.332e-02 4.340 0.100
751. C3H6(18) + C4H7(52) C7H13(278) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.3+3.7+4.5
Arrhenius(A=(10600,'cm^3/(mol*s)'), n=2.41, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH]""")
H298 (kcal/mol) = -8.61
S298 (cal/mol*K) = -32.38
G298 (kcal/mol) = 1.04
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(278); C3H6(18), C7H13(278); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH] C3H6(18)+C4H7(52)=C7H13(278) 1.060e+04 2.410 13.400
752. C3H6(18) + C4H7(52) C7H13(279) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.1+3.3+4.0
Arrhenius(A=(780,'cm^3/(mol*s)','*|/',2), n=2.53, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Cds-HH_Cds-Cs\H3/H;CsJ-CdHH from training reaction 5 Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdHH]""")
H298 (kcal/mol) = -9.02
S298 (cal/mol*K) = -28.28
G298 (kcal/mol) = -0.59
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H13(279); C3H6(18), C7H13(279); ! Cds-HH_Cds-Cs\H3/H;CsJ-CdHH from training reaction 5 ! Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CdHH] C3H6(18)+C4H7(52)=C7H13(279) 7.800e+02 2.530 11.000
753. C7H13(280) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.47
S298 (cal/mol*K) = 20.59
G298 (kcal/mol) = -64.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(280), C4H7(52); C7H13(280), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(280)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000
754. C7H13(281) C3H6(18) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = 24.69
G298 (kcal/mol) = -67.04
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H13(281), C4H7(52); C7H13(281), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H13(281)=C3H6(18)+C4H7(52) 1.000e+13 0.000 0.000
755. C3H6(18) + C4H7(52) C7H13(282) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = -43.04
G298 (kcal/mol) = 9.27
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(282); C3H6(18), C7H13(282); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C4H7(52)=C7H13(282) 1.384e+11 0.000 43.720
756. C3H6(18) + C4H7(52) C7H13(283) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = -43.04
G298 (kcal/mol) = 9.27
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H13(283); C3H6(18), C7H13(283); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C4H7(52)=C7H13(283) 1.384e+11 0.000 43.720
760. C6H12(284) C3H6(18) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -43.27
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -50.60
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(284), C3H6(18); C6H12(284), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(284)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000
761. C6H12(285) C3H6(18) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.48
S298 (cal/mol*K) = 27.32
G298 (kcal/mol) = -52.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(285), C3H6(18); C6H12(285), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(285)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000
762. C6H12(286) C3H6(18) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -45.69
S298 (cal/mol*K) = 32.79
G298 (kcal/mol) = -55.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H12(286), C3H6(18); C6H12(286), C3H6(18); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H12(286)=C3H6(18)+C3H6(18) 1.000e+13 0.000 0.000
763. C3H6(18) + C3H6(18) C6H12(287) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = -48.04
G298 (kcal/mol) = -2.84
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H12(287); C3H6(18), C6H12(287); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_HNd_2H] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(18)=C6H12(287) 1.384e+11 0.000 43.720
764. C3H6(18) + C3H6(18) C6H12(288) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = -48.04
G298 (kcal/mol) = -2.84
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H12(288); C3H6(18), C6H12(288); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H_HNd] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(18)=C6H12(288) 1.384e+11 0.000 43.720
765. C3H6(20) + H(6) C3H7(19) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = -91.50
! Template reaction: R_Recombination ! Flux pairs: C3H6(20), C3H7(19); H(6), C3H7(19); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H6(20)+H(6)=C3H7(19) 1.142e+13 0.062 -0.244
766. CCC(10) + C2H5(5) C3H7(19) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.8+4.0+4.8
Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -2.57
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 CCC(10)+C2H5(5)=C3H7(19)+ethane(1) 1.840e-03 4.340 7.000
767. CH2(7) + CCC(10) C3H7(19) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.9+4.1+4.8
Arrhenius(A=(1.51,'cm^3/(mol*s)','*|/',10), n=3.46, Ea=(31.2545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;CH2_triplet] for rate rule [C/H2/Cs\H3/Cs\H3;CH2_triplet] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.32
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = -13.58
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;CH2_triplet] for rate rule [C/H2/Cs\H3/Cs\H3;CH2_triplet] ! Multiplied by reaction path degeneracy 2 CH2(7)+CCC(10)=C3H7(19)+CH3(4) 1.510e+00 3.460 7.470
768. C3H7(19) + CH3(4) C4H10(289) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(6.64e+14,'cm^3/(mol*s)'), n=-0.57, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(713,'K'), Tmax=(1800,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -88.41
S298 (cal/mol*K) = -44.95
G298 (kcal/mol) = -75.02
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H10(289); C3H7(19), C4H10(289); ! Exact match found for rate rule [C_methyl;C_rad/H/NonDeC] C3H7(19)+CH3(4)=C4H10(289) 6.640e+14 -0.570 0.000
769. C3H7(19) + C2H5(5) C2H4(8) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -11.91
G298 (kcal/mol) = -58.87
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C2H5(5)=C2H4(8)+CCC(10) 6.330e+14 -0.700 0.000
770. C3H7(19) + C2H5(5) C5H12(290) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H12(290); C3H7(19), C5H12(290); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C2H5(5)=C5H12(290) 1.150e+14 -0.350 0.000
771. CCC(10) + CH3(4) C3H7(19) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.1+4.4+5.2
Arrhenius(A=(1.71059e-10,'m^3/(mol*s)'), n=4.725, Ea=(24.4555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/Cs\H3/Cs\H3;Cs_rad] for rate rule [C/H2/Cs\H3/Cs\H3;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = -7.14
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); CCC(10), C3H7(19); ! Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/Cs\H3/Cs\H3;Cs_rad] for rate rule [C/H2/Cs\H3/Cs\H3;C_methyl] ! Multiplied by reaction path degeneracy 2 CCC(10)+CH3(4)=C3H7(19)+C(3) 1.711e-04 4.725 5.845
772. C3H7(19) + H(6) CCC(10) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -88.94
! Template reaction: R_Recombination ! Flux pairs: H(6), CCC(10); C3H7(19), CCC(10); ! Exact match found for rate rule [H_rad;C_rad/H/NonDeC] C3H7(19)+H(6)=CCC(10) 2.000e+13 0.000 0.000
773. C3H6(20) + C2H5(5) C2H4(8) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -61.44
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C2H5(5)=C2H4(8)+C3H7(19) 1.668e+13 -0.192 -0.001
774. C2H3(13) + CCC(10) C2H4(8) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.6+6.3
Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 0.37
G298 (kcal/mol) = -12.86
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+CCC(10)=C2H4(8)+C3H7(19) 1.020e+03 3.100 8.820
775. C2H4(8) + C3H7(19) C5H11(291) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.9+4.6+5.1
Arrhenius(A=(3400,'cm^3/(mol*s)'), n=2.41, Ea=(16.1921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.17
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = -10.43
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H11(291); C3H7(19), C5H11(291); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H7(19)=C5H11(291) 3.400e+03 2.410 3.870
776. CCC(10) + H(6) C3H7(19) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.2+5.4+6.1
Arrhenius(A=(1.11145e-09,'m^3/(mol*s)'), n=4.725, Ea=(19.8531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs\H3/Cs\H3;Y_rad] for rate rule [C/H2/Cs\H3/Cs\H3;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.76
S298 (cal/mol*K) = 8.32
G298 (kcal/mol) = -8.24
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); CCC(10), C3H7(19); ! Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs\H3/Cs\H3;Y_rad] for rate rule [C/H2/Cs\H3/Cs\H3;H_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+H(6)=C3H7(19)+H2(12) 1.111e-03 4.725 4.745
777. C3H7(19) + C3H7(14) C3H6(18) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.1
Arrhenius(A=(1.84e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 8 C3H7(19)+C3H7(14)=C3H6(18)+CCC(10) 1.840e+14 -0.350 0.000
778. CCC(10) + C3H6(21) C3H7(19) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.3+5.1
Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = -3.39
! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 CCC(10)+C3H6(21)=C3H7(19)+C3H7(14) 3.680e-03 4.340 7.000
779. C3H7(19) + C3H7(14) C6H14(292) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H14(292); C3H7(19), C6H14(292); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C3H7(14)=C6H14(292) 1.150e+14 -0.350 0.000
780. C2H3(13) + C3H7(19) CCC(10) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -60.20
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C3H7(19), CCC(10); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H7(19)=CCC(10)+C#C(25) 2.277e+06 1.870 -1.110
781. CCC(10) + C2H2(26) C2H3(13) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.6+4.0+4.8
Arrhenius(A=(3.644e-06,'cm^3/(mol*s)'), n=5.11, Ea=(23.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -14.09
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); CCC(10), C3H7(19); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 4 CCC(10)+C2H2(26)=C2H3(13)+C3H7(19) 3.644e-06 5.110 5.690
782. C2H3(13) + C3H7(19) C5H10(148) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.3
Arrhenius(A=(5.77511e+07,'m^3/(mol*s)'), n=-0.12875, Ea=(-0.00849875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -99.66
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -86.17
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H10(148); C3H7(19), C5H10(148); ! Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC] C2H3(13)+C3H7(19)=C5H10(148) 5.775e+13 -0.129 -0.002
783. C2H3(13) + C3H6(20) C3H7(19) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -13.38
G298 (kcal/mol) = -62.77
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H6(20)=C3H7(19)+C#C(25) 1.295e+11 0.321 1.090
784. C2H(31) + CCC(10) C3H7(19) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -34.55
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C2H(31)+CCC(10)=C3H7(19)+C#C(25) 1.210e+12 0.000 0.000
785. C3H7(19) + C#C(25) C5H9(293) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+5.0+5.4
Arrhenius(A=(10900,'cm^3/(mol*s)'), n=2.41, Ea=(20.9618,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.81
S298 (cal/mol*K) = -35.30
G298 (kcal/mol) = -12.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H9(293); C3H7(19), C5H9(293); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C#C(25)=C5H9(293) 1.090e+04 2.410 5.010
786. C3H5(32) + C3H7(19) C#CC(38) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -65.81
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -62.71
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C3H7(19), CCC(10); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C3H5(32)+C3H7(19)=C#CC(38)+CCC(10) 1.138e+06 1.870 -1.110
787. C3H5(32) + C3H7(19) C3H4(41) + CCC(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.5+3.8+4.5
Arrhenius(A=(1.13253e-09,'m^3/(mol*s)'), n=4.29, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/OneDe;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.85
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -15.74
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H7(19), CCC(10); ! Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/OneDe;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H7(19)=C3H4(41)+CCC(10) 1.133e-03 4.290 6.300
788. C3H4(42) + CCC(10) C3H5(32) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.7+4.5
Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(23.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); CCC(10), C3H7(19); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+CCC(10)=C3H5(32)+C3H7(19) 1.822e-06 5.110 5.690
789. C3H5(32) + C3H7(19) C6H12(294) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.3
Arrhenius(A=(5.77511e+07,'m^3/(mol*s)'), n=-0.12875, Ea=(-0.00849875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -99.66
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -86.17
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H12(294); C3H7(19), C6H12(294); ! Estimated using average of templates [Y_rad;C_rad/H/NonDeC] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H/NonDeC] C3H5(32)+C3H7(19)=C6H12(294) 5.775e+13 -0.129 -0.002
790. C3H7(19) + C4H7(28) C3H6(18) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.80
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(28)=C3H6(18)+C4H8(27) 1.380e+14 -0.350 0.000
791. C3H7(19) + C4H7(28) C4H6(30) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.15
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -64.70
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C3H7(19), CCC(10); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C4H7(28)=C4H6(30)+CCC(10) 1.026e+14 -0.350 0.000
792. C3H6(20) + C4H8(16) C3H7(19) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -67.84
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -65.31
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(16)=C3H7(19)+C4H7(28) 4.727e+11 0.419 0.065
793. C3H6(20) + C4H8(57) C3H7(19) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -61.73
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H8(57)=C3H7(19)+C4H7(28) 1.668e+13 -0.192 -0.001
794. CCC(10) + C4H6(55) C3H7(19) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.5+5.4+6.0
Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35
! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(55)=C3H7(19)+C4H7(28) 7.960e-03 4.340 1.900
795. C4H6(34) + CCC(10) C3H7(19) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.6+6.3
Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+CCC(10)=C3H7(19)+C4H7(28) 1.020e+03 3.100 8.820
796. C3H7(19) + C4H7(28) C7H14(295) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.0+3.8+4.3
Arrhenius(A=(818,'cm^3/(mol*s)'), n=2.41, Ea=(22.3844,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH]""")
H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -40.71
G298 (kcal/mol) = -6.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H14(295); C3H7(19), C7H14(295); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH] C3H7(19)+C4H7(28)=C7H14(295) 8.180e+02 2.410 5.350
797. C3H7(19) + C4H7(28) C7H14(296) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.7+4.4+4.8
Arrhenius(A=(1710,'cm^3/(mol*s)'), n=2.41, Ea=(14.8532,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsCsH]""")
H298 (kcal/mol) = -21.05
S298 (cal/mol*K) = -36.84
G298 (kcal/mol) = -10.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H14(296); C3H7(19), C7H14(296); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsCsH] C3H7(19)+C4H7(28)=C7H14(296) 1.710e+03 2.410 3.550
798. C3H7(19) + C4H7(28) C7H14(297) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H14(297); C3H7(19), C7H14(297); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C4H7(28)=C7H14(297) 1.150e+14 -0.350 0.000
799. C3H7(19) + C4H7(50) C3H6(18) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = -62.71
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(50)=C3H6(18)+CC1CC1(93) 1.380e+14 -0.350 0.000
800. C3H7(19) + C4H7(50) CCC(10) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -52.91
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -49.74
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] C3H7(19)+C4H7(50)=CCC(10)+C4H6(87) 2.560e+13 -0.350 0.000
801. CCC(10) + C4H6(91) C3H7(19) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+2.6+3.9+4.7
Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.55
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -7.55
! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(91)=C3H7(19)+C4H7(50) 1.730e-03 4.340 7.500
802. C3H7(19) + C4H7(50) C7H14(298) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -87.04
S298 (cal/mol*K) = -47.15
G298 (kcal/mol) = -72.99
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H14(298); C3H7(19), C7H14(298); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H/NonDeC] C3H7(19)+C4H7(50)=C7H14(298) 1.150e+14 -0.350 0.000
803. C3H6(20) + C4H7(28) C4H6(30) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -15.21
G298 (kcal/mol) = -67.27
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H7(28)=C4H6(30)+C3H7(19) 2.000e+10 0.000 0.000
804. C3H6(20) + C4H7(52) C4H6(30) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -53.16
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H7(52)=C4H6(30)+C3H7(19) 1.500e+11 0.000 0.000
805. CCC(10) + C4H5(106) C4H6(30) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.0+4.4+5.2
Arrhenius(A=(0.008,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/Cd] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/Cd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = -2.07
! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/Cd] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H5(106)=C4H6(30)+C3H7(19) 8.000e-03 4.340 9.000
806. C4H5(36) + CCC(10) C4H6(30) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.6+6.3
Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -13.27
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+CCC(10)=C4H6(30)+C3H7(19) 1.020e+03 3.100 8.820
807. C4H6(30) + C3H7(19) C7H13(299) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.4+4.2+4.7
Arrhenius(A=(2160,'cm^3/(mol*s)'), n=2.41, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -16.43
S298 (cal/mol*K) = -35.39
G298 (kcal/mol) = -5.88
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H13(299); C3H7(19), C7H13(299); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(19)=C7H13(299) 2.160e+03 2.410 5.300
808. C4H6(30) + C3H7(19) C7H13(300) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+4.6+5.1+5.5
Arrhenius(A=(3840,'cm^3/(mol*s)'), n=2.41, Ea=(3.17984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.08
S298 (cal/mol*K) = -39.01
G298 (kcal/mol) = -19.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H13(300); C3H7(19), C7H13(300); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H7(19)=C7H13(300) 3.840e+03 2.410 0.760
809. C3H7(19) + C4H7(52) C3H6(18) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(4.71105e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -48.69
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H7(19), C3H6(18); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(52)=C3H6(18)+C4H8(27) 4.711e+12 -0.117 -0.275
810. C3H7(19) + C4H7(52) C4H6(30) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.9+5.9+5.8
Arrhenius(A=(9.74423e+06,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -53.14
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -50.60
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C3H7(19), CCC(10); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad/H/Cd] + [C_rad/H/NonDeC;Cmethyl_Csrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H7(19)+C4H7(52)=C4H6(30)+CCC(10) 9.744e+12 -0.350 0.000
811. C3H7(19) + C4H7(52) CCC(10) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.3+5.8+6.0
Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad]""")
H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -38.78
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H7(19), CCC(10); ! Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad] C3H7(19)+C4H7(52)=CCC(10)+C4H6(140) 4.580e+12 0.000 6.000
812. C3H6(20) + C4H8(57) C3H7(19) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C4H8(57)=C3H7(19)+C4H7(52) 2.151e+11 0.608 0.456
813. C3H6(20) + C4H8(144) C3H7(19) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C4H8(144)=C3H7(19)+C4H7(52) 3.336e+13 -0.192 -0.001
814. CCC(10) + C4H6(105) C3H7(19) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.6+6.3
Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.15
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -6.32
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(105)=C3H7(19)+C4H7(52) 1.020e+03 3.100 8.820
815. C3H7(19) + C4H7(52) C7H14(301) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.1+4.6
Arrhenius(A=(0.00116219,'m^3/(mol*s)'), n=2.41, Ea=(16.8889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH]""")
H298 (kcal/mol) = -5.68
S298 (cal/mol*K) = -33.30
G298 (kcal/mol) = 4.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(301); C3H7(19), C7H14(301); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(301) 1.162e+03 2.410 4.037
816. C3H7(19) + C4H7(52) C7H14(302) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.7+4.4+4.8
Arrhenius(A=(0.00462615,'m^3/(mol*s)'), n=2.29083, Ea=(15.6905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsCsH]""")
H298 (kcal/mol) = -7.69
S298 (cal/mol*K) = -28.75
G298 (kcal/mol) = 0.88
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(302); C3H7(19), C7H14(302); ! Estimated using an average for rate rule [Cd_R;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(302) 4.626e+03 2.291 3.750
817. C3H7(19) + C4H7(52) C7H14(303) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.4+6.3+6.2
Arrhenius(A=(3.25e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H/NonDeC] for rate rule [C_rad/H/CdCs;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -72.22
S298 (cal/mol*K) = -43.15
G298 (kcal/mol) = -59.37
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H14(303); C3H7(19), C7H14(303); ! Estimated using template [C_sec_rad;C_rad/H/NonDeC] for rate rule [C_rad/H/CdCs;C_rad/H/NonDeC] C3H7(19)+C4H7(52)=C7H14(303) 3.250e+14 -0.700 0.000
818. C3H7(19) + C4H7(52) C4H8(43) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -51.03
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C4H7(52)=C4H8(43)+C3H6(18) 1.374e+14 -0.350 -0.130
819. C3H6(20) + C4H8(145) C3H7(19) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -17.99
G298 (kcal/mol) = -75.84
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C4H8(145)=C3H7(19)+C4H7(52) 2.363e+11 0.419 0.065
820. CCC(10) + C4H6(143) C3H7(19) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.5+5.4+6.0
Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35
! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 2 CCC(10)+C4H6(143)=C3H7(19)+C4H7(52) 7.960e-03 4.340 1.900
821. C3H7(19) + C4H7(52) C7H14(304) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.7+4.4+4.8
Arrhenius(A=(0.00462615,'m^3/(mol*s)'), n=2.29083, Ea=(15.6905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsCsH]""")
H298 (kcal/mol) = -5.68
S298 (cal/mol*K) = -33.60
G298 (kcal/mol) = 4.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H14(304); C3H7(19), C7H14(304); ! Estimated using an average for rate rule [Cd_R;CsJ-CsCsH] C3H7(19)+C4H7(52)=C7H14(304) 4.626e+03 2.291 3.750
822. C3H7(19) + C4H7(52) C7H14(305) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+7.0+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -73.97
S298 (cal/mol*K) = -41.30
G298 (kcal/mol) = -61.67
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H14(305); C3H7(19), C7H14(305); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H/NonDeC] C3H7(19)+C4H7(52)=C7H14(305) 1.150e+14 -0.350 -0.130
823. C3H6(20) + C3H7(14) C3H6(18) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -64.95
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H7(14)=C3H6(18)+C3H7(19) 2.363e+11 0.419 0.065
824. C3H6(20) + C3H7(19) C3H6(18) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C3H7(19)=C3H6(18)+C3H7(19) 3.336e+13 -0.192 -0.001
825. C3H6(18) + C3H7(19) C3H5(40) + CCC(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.0+4.1+4.8
Arrhenius(A=(0.001008,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C3H7(19), CCC(10); ! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H7(19)=C3H5(40)+CCC(10) 1.008e-03 4.340 4.700
826. C3H5(39) + CCC(10) C3H6(18) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.5+5.4+6.0
Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35
! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H6(18); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_rad/NonDeC] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+CCC(10)=C3H6(18)+C3H7(19) 7.960e-03 4.340 1.900
827. C3H5(32) + CCC(10) C3H6(18) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.6+6.3
Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); CCC(10), C3H7(19); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+CCC(10)=C3H6(18)+C3H7(19) 1.020e+03 3.100 8.820
828. C3H6(18) + C3H7(19) C6H13(306) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.0+3.8+4.3
Arrhenius(A=(818,'cm^3/(mol*s)'), n=2.41, Ea=(22.3844,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH]""")
H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = -40.33
G298 (kcal/mol) = -7.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H13(306); C3H7(19), C6H13(306); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsCsH] C3H6(18)+C3H7(19)=C6H13(306) 8.180e+02 2.410 5.350
829. C3H6(18) + C3H7(19) C6H13(307) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.8+4.6+5.1
Arrhenius(A=(0.00208818,'m^3/(mol*s)'), n=2.486, Ea=(17.9703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsCsH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsCsH]""")
H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -36.23
G298 (kcal/mol) = -10.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H13(307); C3H7(19), C6H13(307); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsCsH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsCsH] C3H6(18)+C3H7(19)=C6H13(307) 2.088e+03 2.486 4.295
830. C3H7(19) + C3H7(19) C3H6(18) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.8
Arrhenius(A=(1.266e+15,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -59.82
! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H7(19), C3H6(18); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H7(19)=C3H6(18)+CCC(10) 1.266e+15 -0.700 0.000
831. C3H7(19) + C3H7(19) C6H14(308) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.4+6.3+6.2
Arrhenius(A=(3.25e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H/NonDeC]""")
H298 (kcal/mol) = -85.03
S298 (cal/mol*K) = -50.62
G298 (kcal/mol) = -69.95
! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H14(308); C3H7(19), C6H14(308); ! Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H/NonDeC] C3H7(19)+C3H7(19)=C6H14(308) 3.250e+14 -0.700 0.000
832. CH2(2) + C#C(25) C#CC(38) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.9
Arrhenius(A=(6.63e+07,'cm^3/(mol*s)','*|/',0.25), n=1.475, Ea=(-1.651,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training""")
H298 (kcal/mol) = -112.12
S298 (cal/mol*K) = -33.94
G298 (kcal/mol) = -102.01
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(2), C#CC(38); C#C(25), C#CC(38); ! Matched reaction 1 CH2 + C2H2 <=> CH3CCH in 1,2_Insertion_carbene/training CH2(2)+C#C(25)=C#CC(38) 6.630e+07 1.475 -1.651
833. C2H(31) + CH3(4) C#CC(38) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(3.48096e+07,'m^3/(mol*s)'), n=0.0521875, Ea=(-0.0866219,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_methyl] + [Ct_rad/Ct;Y_rad] for rate rule [Ct_rad/Ct;C_methyl]""")
H298 (kcal/mol) = -125.07
S298 (cal/mol*K) = -38.60
G298 (kcal/mol) = -113.57
! Template reaction: R_Recombination ! Flux pairs: C2H(31), C#CC(38); CH3(4), C#CC(38); ! Estimated using average of templates [Y_rad;C_methyl] + [Ct_rad/Ct;Y_rad] for rate rule [Ct_rad/Ct;C_methyl] C2H(31)+CH3(4)=C#CC(38) 3.481e+13 0.052 -0.021
835. H(6) + C3H3(310) C#CC(38) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Ct_rad/Ct]""")
H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -29.53
G298 (kcal/mol) = -123.90
! Template reaction: R_Recombination ! Flux pairs: H(6), C#CC(38); C3H3(310), C#CC(38); ! Exact match found for rate rule [H_rad;Ct_rad/Ct] H(6)+C3H3(310)=C#CC(38) 1.810e+14 0.000 0.000
837. C3H5(32) + CH2(7) C#CC(38) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.9+7.1+7.3
Arrhenius(A=(170,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad]""")
H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = -76.29
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(32), C#CC(38); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] C3H5(32)+CH2(7)=C#CC(38)+CH3(4) 1.700e+08 1.500 -0.890
838. C3H5(39) + CH2(7) C#CC(38) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.93
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -73.96
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(39), C#CC(38); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+CH2(7)=C#CC(38)+CH3(4) 3.400e+08 1.500 -0.890
840. C(3) + C3H3(310) C#CC(38) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.2+6.2
Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -27.83
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C3H3(310), C#CC(38); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C(3)+C3H3(310)=C#CC(38)+CH3(4) 1.812e+12 0.000 0.500
841. C#CC(38) + CH3(4) C4H7(311) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.4+5.5+6.1
Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2.41, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH]""")
H298 (kcal/mol) = -23.88
S298 (cal/mol*K) = -32.89
G298 (kcal/mol) = -14.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(311); C#CC(38), C4H7(311); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH] C#CC(38)+CH3(4)=C4H7(311) 1.380e+05 2.410 8.800
842. C#CC(38) + CH3(4) C4H7(142) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.9+5.9+6.4
Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]""")
H298 (kcal/mol) = -25.50
S298 (cal/mol*K) = -31.44
G298 (kcal/mol) = -16.13
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(142); C#CC(38), C4H7(142); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH] C#CC(38)+CH3(4)=C4H7(142) 1.780e+05 2.410 7.200
843. C3H5(32) + C2H4(9) C#CC(38) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -66.09
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C2H4(9)=C#CC(38)+C2H5(5) 1.295e+11 0.321 1.090
844. C3H5(39) + C2H4(9) C#CC(38) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -63.77
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H5(39)+C2H4(9)=C#CC(38)+C2H5(5) 2.589e+11 0.321 1.090
846. C3H3(310) + ethane(1) C#CC(38) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C3H3(310)+ethane(1)=C#CC(38)+C2H5(5) 3.612e+12 0.000 0.000
847. C#CC(38) + C2H5(5) C5H9(312) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(312); C#CC(38), C5H9(312); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C#CC(38)+C2H5(5)=C5H9(312) 1.400e+04 2.410 8.230
848. C#CC(38) + C2H5(5) C5H9(313) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(313); C#CC(38), C5H9(313); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C#CC(38)+C2H5(5)=C5H9(313) 1.810e+04 2.410 6.630
851. H2(12) + C3H3(310) C#CC(38) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.7+6.8
Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -26.73
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C3H3(310), C#CC(38); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 H2(12)+C3H3(310)=C#CC(38)+H(6) 1.080e+13 0.000 2.170
855. C5H8(314) C#CC(38) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.11
S298 (cal/mol*K) = 24.32
G298 (kcal/mol) = -48.36
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(314), C2H4(8); C5H8(314), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(314)=C#CC(38)+C2H4(8) 1.000e+13 0.000 0.000
856. C5H8(315) C#CC(38) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.73
S298 (cal/mol*K) = 25.77
G298 (kcal/mol) = -50.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(315), C2H4(8); C5H8(315), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(315)=C#CC(38)+C2H4(8) 1.000e+13 0.000 0.000
858. C3H5(32) + C3H6(20) C#CC(38) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -65.81
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -62.71
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C3H6(20)=C#CC(38)+C3H7(14) 6.474e+10 0.321 1.090
859. C3H5(39) + C3H6(20) C#CC(38) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -63.61
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -60.38
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H6(20)=C#CC(38)+C3H7(14) 1.295e+11 0.321 1.090
860. C3H5(32) + C3H6(21) C#CC(38) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -66.09
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H6(21)=C#CC(38)+C3H7(14) 2.277e+06 1.870 -1.110
861. C3H5(39) + C3H6(21) C#CC(38) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(4.55368,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -63.77
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H5(39)+C3H6(21)=C#CC(38)+C3H7(14) 4.554e+06 1.870 -1.110
862. C#CC(38) + C3H7(14) CCC(10) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.4+5.2
Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -10.36
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C3H7(14)=CCC(10)+C3H3(309) 2.709e-03 4.340 5.500
863. CCC(10) + C3H3(310) C#CC(38) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 CCC(10)+C3H3(310)=C#CC(38)+C3H7(14) 1.866e-04 4.870 3.500
864. C#CC(38) + C3H7(14) C6H11(316) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(316); C#CC(38), C6H11(316); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C#CC(38)+C3H7(14)=C6H11(316) 1.400e+04 2.410 8.230
865. C#CC(38) + C3H7(14) C6H11(317) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(317); C#CC(38), C6H11(317); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C#CC(38)+C3H7(14)=C6H11(317) 1.810e+04 2.410 6.630
866. C3H5(32) + C2H2(26) C#CC(38) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -76.80
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C#CC(38); C3H5(32), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C2H2(26)=C#CC(38)+C2H3(13) 1.295e+11 0.321 1.090
867. C3H5(39) + C2H2(26) C#CC(38) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -74.47
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C#CC(38); C3H5(39), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H5(39)+C2H2(26)=C#CC(38)+C2H3(13) 2.589e+11 0.321 1.090
869. C2H4(8) + C3H3(310) C#CC(38) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.0+5.8+6.2
Arrhenius(A=(194.324,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -22.11
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C3H3(310), C#CC(38); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C2H4(8)+C3H3(310)=C#CC(38)+C2H3(13) 1.943e+08 1.441 7.541
870. C#CC(38) + C2H3(13) C5H7(318) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.9+6.4
Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")
H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(318); C#CC(38), C5H7(318); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C#CC(38)+C2H3(13)=C5H7(318) 9.460e+04 2.410 4.970
871. C#CC(38) + C2H3(13) C5H7(319) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.6+6.2+6.7
Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")
H298 (kcal/mol) = -40.79
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -29.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(319); C#CC(38), C5H7(319); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C#CC(38)+C2H3(13)=C5H7(319) 1.220e+05 2.410 3.370
873. C5H6(320) C#CC(38) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.06
S298 (cal/mol*K) = 27.53
G298 (kcal/mol) = -44.27
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(320), C#C(25); C5H6(320), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(320)=C#CC(38)+C#C(25) 1.000e+13 0.000 0.000
874. C5H6(321) C#CC(38) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -38.03
S298 (cal/mol*K) = 29.29
G298 (kcal/mol) = -46.76
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(321), C#C(25); C5H6(321), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(321)=C#CC(38)+C#C(25) 1.000e+13 0.000 0.000
875. C3H5(32) + C3H4(41) C3H5(32) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")
H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -6.71
G298 (kcal/mol) = -46.96
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C#CC(38); C3H5(32), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C3H5(32)+C3H4(41)=C3H5(32)+C#CC(38) 1.138e+06 1.870 -1.110
876. C3H4(41) + C3H5(39) C3H5(32) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.76
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = -44.64
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C#CC(38); C3H5(39), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H5(39)=C3H5(32)+C#CC(38) 2.277e+06 1.870 -1.110
878. C3H6(18) + C3H3(310) C3H5(32) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.5+5.9
Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(32); C3H3(310), C#CC(38); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H3(310)=C3H5(32)+C#CC(38) 9.716e+07 1.441 7.541
879. C3H5(32) + C#CC(38) C6H9(322) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.9+6.4
Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")
H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(322); C#CC(38), C6H9(322); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C3H5(32)+C#CC(38)=C6H9(322) 9.460e+04 2.410 4.970
880. C3H5(32) + C#CC(38) C6H9(323) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.6+6.2+6.7
Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")
H298 (kcal/mol) = -40.79
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -29.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(323); C#CC(38), C6H9(323); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C3H5(32)+C#CC(38)=C6H9(323) 1.220e+05 2.410 3.370
881. C3H5(32) + C4H6(54) C#CC(38) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -39.55
S298 (cal/mol*K) = 3.59
G298 (kcal/mol) = -40.63
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(32), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C4H6(54)=C#CC(38)+C4H7(28) 6.474e+10 0.321 1.090
882. C3H5(39) + C4H6(54) C#CC(38) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.35
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -38.30
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(39), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(54)=C#CC(38)+C4H7(28) 1.295e+11 0.321 1.090
883. C3H5(32) + C4H6(34) C#CC(38) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -76.39
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C#CC(38); C3H5(32), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C4H6(34)=C#CC(38)+C4H7(28) 3.224e+06 1.902 -1.131
884. C4H6(34) + C3H5(39) C#CC(38) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C#CC(38); C3H5(39), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C3H5(39)=C#CC(38)+C4H7(28) 6.447e+06 1.902 -1.131
885. C4H8(16) + C3H3(309) C#CC(38) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4.01779e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -54.95
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(16), C4H7(28); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H3(309)=C#CC(38)+C4H7(28) 4.018e+12 0.000 -0.043
886. C3H3(309) + C4H8(57) C#CC(38) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -53.49
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -51.37
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(57), C4H7(28); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H3(309)+C4H8(57)=C#CC(38)+C4H7(28) 3.451e+13 -0.233 -0.043
887. C#CC(38) + C4H7(28) C3H3(309) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.4+5.2
Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -10.77
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H7(28)=C3H3(309)+C4H8(27) 2.709e-03 4.340 5.500
888. C3H3(310) + C4H8(27) C#CC(38) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H3(310)+C4H8(27)=C#CC(38)+C4H7(28) 1.806e+12 0.000 0.000
889. C#CC(38) + C4H7(28) C7H11(324) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(324); C#CC(38), C7H11(324); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C#CC(38)+C4H7(28)=C7H11(324) 1.400e+04 2.410 8.230
890. C#CC(38) + C4H7(28) C7H11(325) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(325); C#CC(38), C7H11(325); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C#CC(38)+C4H7(28)=C7H11(325) 1.810e+04 2.410 6.630
891. C7H11(326) C#CC(38) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.23
S298 (cal/mol*K) = 25.14
G298 (kcal/mol) = -48.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(326), C4H7(28); C7H11(326), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(326)=C#CC(38)+C4H7(28) 1.000e+13 0.000 0.000
892. C7H11(327) C#CC(38) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -50.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(327), C4H7(28); C7H11(327), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(327)=C#CC(38)+C4H7(28) 1.000e+13 0.000 0.000
893. C7H11(328) C#CC(38) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = 29.01
G298 (kcal/mol) = -50.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(328), C4H7(28); C7H11(328), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(328)=C#CC(38)+C4H7(28) 1.000e+13 0.000 0.000
894. C7H11(329) C#CC(38) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.51
S298 (cal/mol*K) = 30.46
G298 (kcal/mol) = -53.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(329), C4H7(28); C7H11(329), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(329)=C#CC(38)+C4H7(28) 1.000e+13 0.000 0.000
895. C3H5(32) + C4H6(91) C#CC(38) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -73.36
S298 (cal/mol*K) = -10.43
G298 (kcal/mol) = -70.26
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C3H5(32)+C4H6(91)=C#CC(38)+C4H7(50) 1.138e+06 1.870 -1.110
896. C3H5(39) + C4H6(91) C#CC(38) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.16
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -67.93
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(91)=C#CC(38)+C4H7(50) 2.277e+06 1.870 -1.110
897. C#CC(38) + C4H7(50) C3H3(309) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.4+5.2
Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -10.68
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H7(50)=C3H3(309)+CC1CC1(93) 2.709e-03 4.340 5.500
898. C3H3(310) + CC1CC1(93) C#CC(38) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -32.08
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H3(310)+CC1CC1(93)=C#CC(38)+C4H7(50) 1.806e+12 0.000 0.000
899. C#CC(38) + C4H7(50) C7H11(330) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -11.35
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(330); C#CC(38), C7H11(330); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C#CC(38)+C4H7(50)=C7H11(330) 1.400e+04 2.410 8.230
900. C#CC(38) + C4H7(50) C7H11(331) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.44
G298 (kcal/mol) = -13.40
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(331); C#CC(38), C7H11(331); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C#CC(38)+C4H7(50)=C7H11(331) 1.810e+04 2.410 6.630
901. C3H5(32) + C4H5(36) C#CC(38) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = -75.98
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C#CC(38); C3H5(32), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C4H5(36)=C#CC(38)+C4H6(30) 3.224e+06 1.902 -1.131
902. C4H5(36) + C3H5(39) C#CC(38) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -73.65
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C#CC(38); C3H5(39), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C3H5(39)=C#CC(38)+C4H6(30) 6.447e+06 1.902 -1.131
905. C7H10(332) C#CC(38) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -32.30
S298 (cal/mol*K) = 27.29
G298 (kcal/mol) = -40.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(332), C4H6(30); C7H10(332), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(332)=C#CC(38)+C4H6(30) 1.000e+13 0.000 0.000
906. C7H10(333) C#CC(38) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.92
S298 (cal/mol*K) = 28.74
G298 (kcal/mol) = -42.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(333), C4H6(30); C7H10(333), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(333)=C#CC(38)+C4H6(30) 1.000e+13 0.000 0.000
907. C7H10(334) C#CC(38) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.06
S298 (cal/mol*K) = 25.41
G298 (kcal/mol) = -53.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(334), C4H6(30); C7H10(334), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(334)=C#CC(38)+C4H6(30) 1.000e+13 0.000 0.000
908. C7H10(335) C#CC(38) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.68
S298 (cal/mol*K) = 26.86
G298 (kcal/mol) = -55.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(335), C4H6(30); C7H10(335), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(335)=C#CC(38)+C4H6(30) 1.000e+13 0.000 0.000
909. C#CC(38) + C4H6(30) C7H10(336) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-3.5-0.9+0.5
Arrhenius(A=(0.488,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -52.51
S298 (cal/mol*K) = -40.66
G298 (kcal/mol) = -40.39
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H10(336); C#CC(38), C7H10(336); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] ! Multiplied by reaction path degeneracy 4 C#CC(38)+C4H6(30)=C7H10(336) 4.880e-01 2.980 28.100
910. C3H5(32) + C4H6(54) C#CC(38) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -54.73
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(32), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C4H6(54)=C#CC(38)+C4H7(52) 6.474e+10 0.321 1.090
911. C3H5(39) + C4H6(54) C#CC(38) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = -52.41
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C#CC(38); C3H5(39), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(54)=C#CC(38)+C4H7(52) 1.295e+11 0.321 1.090
912. C3H5(32) + C4H6(105) C#CC(38) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -71.96
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -69.03
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C#CC(38); C3H5(32), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C4H6(105)=C#CC(38)+C4H7(52) 3.224e+06 1.902 -1.131
913. C3H5(39) + C4H6(105) C#CC(38) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.76
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -66.70
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C#CC(38); C3H5(39), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(105)=C#CC(38)+C4H7(52) 6.447e+06 1.902 -1.131
914. C3H3(309) + C4H8(57) C#CC(38) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.5+6.6
Arrhenius(A=(6.63981e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(4.28442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -69.50
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -65.48
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(57), C4H7(52); ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H3(309)+C4H8(57)=C#CC(38)+C4H7(52) 6.640e+12 -0.047 1.024
915. C3H3(309) + C4H8(144) C#CC(38) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.1+7.1
Arrhenius(A=(6.90195e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -13.83
G298 (kcal/mol) = -62.73
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(144), C4H7(52); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H3(309)+C4H8(144)=C#CC(38)+C4H7(52) 6.902e+13 -0.233 -0.043
916. C#CC(38) + C4H7(52) C3H3(309) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.7+3.6+4.6
Arrhenius(A=(0.00837,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = 4.31
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = 3.34
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H7(52)=C3H3(309)+C4H8(27) 8.370e-03 4.340 14.800
917. C3H3(310) + C4H8(27) C#CC(38) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -46.10
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H3(310), C#CC(38); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H3(310)+C4H8(27)=C#CC(38)+C4H7(52) 5.080e-04 4.590 7.160
918. C#CC(38) + C4H7(52) C7H11(337) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.4+3.9+4.7
Arrhenius(A=(25400,'cm^3/(mol*s)'), n=2.41, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH]""")
H298 (kcal/mol) = -8.11
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = 2.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(337); C#CC(38), C7H11(337); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH] C#CC(38)+C4H7(52)=C7H11(337) 2.540e+04 2.410 14.850
919. C#CC(38) + C4H7(52) C7H11(338) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+2.8+4.2+5.0
Arrhenius(A=(32700,'cm^3/(mol*s)'), n=2.41, Ea=(55.438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH]""")
H298 (kcal/mol) = -9.73
S298 (cal/mol*K) = -33.16
G298 (kcal/mol) = 0.15
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(338); C#CC(38), C7H11(338); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH] C#CC(38)+C4H7(52)=C7H11(338) 3.270e+04 2.410 13.250
920. C7H11(339) C#CC(38) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.59
S298 (cal/mol*K) = 17.04
G298 (kcal/mol) = -59.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(339), C4H7(52); C7H11(339), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(339)=C#CC(38)+C4H7(52) 1.000e+13 0.000 0.000
921. C7H11(340) C#CC(38) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.21
S298 (cal/mol*K) = 18.49
G298 (kcal/mol) = -61.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(340), C4H7(52); C7H11(340), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(340)=C#CC(38)+C4H7(52) 1.000e+13 0.000 0.000
922. C7H11(341) C#CC(38) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -55.25
S298 (cal/mol*K) = 21.60
G298 (kcal/mol) = -61.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(341), C4H7(52); C7H11(341), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(341)=C#CC(38)+C4H7(52) 2.000e+13 0.000 0.000
923. C7H11(342) C#CC(38) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -57.87
S298 (cal/mol*K) = 23.05
G298 (kcal/mol) = -64.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(342), C4H7(52); C7H11(342), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(342)=C#CC(38)+C4H7(52) 2.000e+13 0.000 0.000
924. C3H3(309) + C4H8(145) C#CC(38) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.50
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -65.48
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C4H8(145), C4H7(52); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H8(145)=C#CC(38)+C4H7(52) 2.009e+12 0.000 -0.043
925. C4H8(43) + C3H3(309) C#CC(38) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.5+4.0+4.9
Arrhenius(A=(0.004434,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;C_rad/H2/Ct] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.20
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -1.00
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H3(309), C#CC(38); ! Estimated using template [C/H3/Cd;C_rad/H2/Ct] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Ct] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H3(309)=C#CC(38)+C4H7(52) 4.434e-03 4.340 9.800
926. C4H8(43) + C3H3(310) C#CC(38) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -2.49
G298 (kcal/mol) = -43.76
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H3(310), C#CC(38); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H3(310)=C#CC(38)+C4H7(52) 5.838e+00 3.867 5.322
927. C#CC(38) + C4H7(52) C7H11(343) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.1+4.6+5.5
Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")
H298 (kcal/mol) = -8.97
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 0.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(343); C#CC(38), C7H11(343); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C#CC(38)+C4H7(52)=C7H11(343) 1.460e+05 2.410 15.090
928. C#CC(38) + C4H7(52) C7H11(344) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.2+4.5+5.2
Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")
H298 (kcal/mol) = -10.59
S298 (cal/mol*K) = -29.57
G298 (kcal/mol) = -1.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(344); C#CC(38), C7H11(344); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C#CC(38)+C4H7(52)=C7H11(344) 2.670e+05 2.150 12.300
929. C7H11(345) C#CC(38) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.25
S298 (cal/mol*K) = 21.90
G298 (kcal/mol) = -61.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(345), C4H7(52); C7H11(345), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(345)=C#CC(38)+C4H7(52) 1.000e+13 0.000 0.000
930. C7H11(346) C#CC(38) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -57.87
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -64.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(346), C4H7(52); C7H11(346), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(346)=C#CC(38)+C4H7(52) 1.000e+13 0.000 0.000
936. C6H10(347) C#CC(38) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.40
S298 (cal/mol*K) = 24.53
G298 (kcal/mol) = -48.71
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(347), C3H6(18); C6H10(347), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(347)=C#CC(38)+C3H6(18) 1.000e+13 0.000 0.000
937. C6H10(348) C#CC(38) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = 25.98
G298 (kcal/mol) = -50.77
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(348), C3H6(18); C6H10(348), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(348)=C#CC(38)+C3H6(18) 1.000e+13 0.000 0.000
938. C6H10(349) C#CC(38) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.06
S298 (cal/mol*K) = 28.63
G298 (kcal/mol) = -50.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(349), C3H6(18); C6H10(349), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(349)=C#CC(38)+C3H6(18) 1.000e+13 0.000 0.000
939. C6H10(350) C#CC(38) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.68
S298 (cal/mol*K) = 30.08
G298 (kcal/mol) = -53.65
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(350), C3H6(18); C6H10(350), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(350)=C#CC(38)+C3H6(18) 1.000e+13 0.000 0.000
940. C3H5(32) + C3H6(20) C#CC(38) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -65.27
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C3H6(20)=C#CC(38)+C3H7(19) 6.474e+10 0.321 1.090
941. C3H5(39) + C3H6(20) C#CC(38) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = -62.95
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H6(20)=C#CC(38)+C3H7(19) 1.295e+11 0.321 1.090
942. C#CC(38) + C3H7(19) CCC(10) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.4+4.5+5.2
Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;C_rad/H/NonDeC] for rate rule [C/H3/Ct;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -9.05
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -7.79
! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;C_rad/H/NonDeC] for rate rule [C/H3/Ct;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C3H7(19)=CCC(10)+C3H3(309) 3.150e-03 4.340 5.300
943. CCC(10) + C3H3(310) C#CC(38) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -34.97
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H3(310), C#CC(38); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H3(310)=C#CC(38)+C3H7(19) 1.210e+12 0.000 0.000
944. C#CC(38) + C3H7(19) C6H11(351) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.7+4.7+5.2
Arrhenius(A=(11300,'cm^3/(mol*s)'), n=2.41, Ea=(29.4554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH]""")
H298 (kcal/mol) = -20.68
S298 (cal/mol*K) = -38.99
G298 (kcal/mol) = -9.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(351); C#CC(38), C6H11(351); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH] C#CC(38)+C3H7(19)=C6H11(351) 1.130e+04 2.410 7.040
945. C#CC(38) + C3H7(19) C6H11(352) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.2+5.0+5.5
Arrhenius(A=(14500,'cm^3/(mol*s)'), n=2.41, Ea=(22.761,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH]""")
H298 (kcal/mol) = -23.30
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = -12.11
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(352); C#CC(38), C6H11(352); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH] C#CC(38)+C3H7(19)=C6H11(352) 1.450e+04 2.410 5.440
948. C6H8(353) C#CC(38) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.57
S298 (cal/mol*K) = 31.16
G298 (kcal/mol) = -44.86
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(353), C#CC(38); C6H8(353), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(353)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000
949. C6H8(354) C#CC(38) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.54
S298 (cal/mol*K) = 31.54
G298 (kcal/mol) = -46.94
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(354), C#CC(38); C6H8(354), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(354)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000
950. C6H8(355) C#CC(38) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -39.51
S298 (cal/mol*K) = 34.68
G298 (kcal/mol) = -49.85
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(355), C#CC(38); C6H8(355), C#CC(38); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(355)=C#CC(38)+C#CC(38) 1.000e+13 0.000 0.000
953. H(6) + C3H4(357) C3H5(39) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -25.66
G298 (kcal/mol) = -80.55
! Template reaction: R_Recombination ! Flux pairs: C3H4(357), C3H5(39); H(6), C3H5(39); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C3H4(357)=C3H5(39) 1.142e+13 0.062 -0.244
954. C3H4(42) + H(6) C3H5(39) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61
! Template reaction: R_Recombination ! Flux pairs: C3H4(42), C3H5(39); H(6), C3H5(39); ! Estimated using an average for rate rule [Y_rad;H_rad] C3H4(42)+H(6)=C3H5(39) 1.142e+13 0.062 -0.244
956. CH2(7) + C3H6(18) C3H5(39) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(31.9239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Y_1centerbirad] for rate rule [Cd/H/NonDeC;CH2_triplet]""")
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -2.23
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Y_1centerbirad] for rate rule [Cd/H/NonDeC;CH2_triplet] CH2(7)+C3H6(18)=C3H5(39)+CH3(4) 6.020e+10 0.700 7.630
957. C3H5(39) + CH3(4) C3H4(42) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+2.1+3.6+4.5
Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=1.87, Ea=(71.7702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = 6.54
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H5(39), C3H4(42); ! Exact match found for rate rule [X_H;C_methyl] ! Multiplied by reaction path degeneracy 2 C3H5(39)+CH3(4)=C3H4(42)+C(3) 1.620e+06 1.870 17.153
958. C3H5(39) + CH3(4) C4H8(358) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.90132e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cd_rad] for rate rule [C_methyl;Cd_rad/NonDe]""")
H298 (kcal/mol) = -100.24
S298 (cal/mol*K) = -42.00
G298 (kcal/mol) = -87.72
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H8(358); C3H5(39), C4H8(358); ! Estimated using template [C_methyl;Cd_rad] for rate rule [C_methyl;Cd_rad/NonDe] C3H5(39)+CH3(4)=C4H8(358) 1.901e+13 0.000 0.000
961. C3H4(42) + ethane(1) C3H5(39) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.5+5.7+6.5
Arrhenius(A=(7.65434e-10,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+ethane(1)=C3H5(39)+C2H5(5) 7.654e-04 4.900 5.060
962. C3H5(39) + C2H5(5) C5H10(359) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H10(359); C3H5(39), C5H10(359); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C3H5(39)+C2H5(5)=C5H10(359) 5.888e+12 0.194 -0.280
964. C3H5(39) + H(6) C3H4(42) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+4.1+5.4+6.1
Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(58.3505,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 5.20
G298 (kcal/mol) = 5.44
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H5(39), C3H4(42); ! Exact match found for rate rule [X_H;H_rad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+H(6)=C3H4(42)+H2(12) 4.800e+08 1.500 13.946
965. C2H5(5) + C3H4(357) C3H5(39) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -52.17
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -50.49
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H5(5)+C3H4(357)=C3H5(39)+C2H4(8) 1.668e+13 -0.192 -0.001
966. C3H4(42) + C2H5(5) C3H5(39) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C2H5(5)=C3H5(39)+C2H4(8) 1.668e+13 -0.192 -0.001
967. C3H5(39) + C2H4(8) C5H9(360) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(15180,'cm^3/(mol*s)'), n=2.41, Ea=(6.65256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.63
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -23.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H9(360); C3H5(39), C5H9(360); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C2H4(8)=C5H9(360) 1.518e+04 2.410 1.590
968. C3H5(39) + C3H7(14) CCC(10) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -60.26
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H7(14)=CCC(10)+C3H4(356) 6.900e+13 -0.350 0.000
969. C3H5(39) + C3H7(14) C#CC(38) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = -62.95
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H7(14)=C#CC(38)+CCC(10) 2.277e+06 1.870 -1.110
971. C3H6(18) + C3H6(21) C3H5(39) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.3+3.8+4.7
Arrhenius(A=(0.00256,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = 7.97
! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H6(21)=C3H5(39)+C3H7(14) 2.560e-03 4.340 9.700
972. C3H4(42) + CCC(10) C3H5(39) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+CCC(10)=C3H5(39)+C3H7(14) 1.866e-04 4.870 3.500
973. C3H5(39) + C3H7(14) C6H12(361) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H12(361); C3H5(39), C6H12(361); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C3H5(39)+C3H7(14)=C6H12(361) 5.888e+12 0.194 -0.280
976. C3H6(18) + C2H2(26) C3H5(39) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.2+5.4+6.1
Arrhenius(A=(7.07303e-05,'m^3/(mol*s)'), n=3.34571, Ea=(31.5859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 1.80
G298 (kcal/mol) = -2.74
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H6(18), C3H5(39); ! Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C2H2(26)=C3H5(39)+C2H3(13) 7.073e+01 3.346 7.549
977. C3H4(42) + C2H4(8) C3H5(39) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.2+4.8+5.8
Arrhenius(A=(0.00780203,'m^3/(mol*s)'), n=2.88146, Ea=(63.1053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C3H4(42), C3H5(39); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C2H4(8)=C3H5(39)+C2H3(13) 7.802e+03 2.881 15.083
978. C3H5(39) + C2H3(13) C5H8(362) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe]""")
H298 (kcal/mol) = -115.18
S298 (cal/mol*K) = -47.00
G298 (kcal/mol) = -101.18
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H8(362); C3H5(39), C5H8(362); ! Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe] C3H5(39)+C2H3(13)=C5H8(362) 7.230e+13 0.000 0.000
979. C2H3(13) + C3H4(357) C3H5(39) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -51.82
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H4(357)=C3H5(39)+C#C(25) 1.295e+11 0.321 1.090
980. C3H4(42) + C2H3(13) C3H5(39) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C2H3(13)=C3H5(39)+C#C(25) 1.295e+11 0.321 1.090
981. C2H(31) + C3H6(18) C3H5(39) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct]""")
H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = -23.20
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C2H(31)+C3H6(18)=C3H5(39)+C#C(25) 1.210e+12 0.000 0.000
982. C3H5(39) + C#C(25) C5H7(363) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.3+5.9+6.3
Arrhenius(A=(48600,'cm^3/(mol*s)'), n=2.41, Ea=(11.4223,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -38.33
S298 (cal/mol*K) = -37.02
G298 (kcal/mol) = -27.30
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H7(363); C3H5(39), C5H7(363); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C#C(25)=C5H7(363) 4.860e+04 2.410 2.730
984. C3H5(32) + C3H5(39) C3H4(41) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.2+5.2+5.8
Arrhenius(A=(6.94875e-10,'m^3/(mol*s)'), n=4.605, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri;Cd_Cd\H2_rad/Cs] + [C/H3/OneDe;Cd_rad/NonDeC] for rate rule [C/H3/OneDe;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -27.40
S298 (cal/mol*K) = -1.02
G298 (kcal/mol) = -27.10
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H5(39), C3H6(18); ! Estimated using average of templates [C_pri;Cd_Cd\H2_rad/Cs] + [C/H3/OneDe;Cd_rad/NonDeC] for rate rule [C/H3/OneDe;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(39)=C3H4(41)+C3H6(18) 6.949e-04 4.605 1.900
985. C3H5(32) + C3H5(39) C3H4(42) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.2+5.2+5.8
Arrhenius(A=(1.89281e-09,'m^3/(mol*s)'), n=4.48, Ea=(10.0625,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(42); C3H5(39), C3H6(18); ! Estimated using an average for rate rule [X_H;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H5(39)=C3H4(42)+C3H6(18) 1.893e-03 4.480 2.405
986. C3H5(32) + C3H5(39) C6H10(364) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe]""")
H298 (kcal/mol) = -115.18
S298 (cal/mol*K) = -47.00
G298 (kcal/mol) = -101.18
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H10(364); C3H5(39), C6H10(364); ! Estimated using template [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_rad/NonDe] C3H5(32)+C3H5(39)=C6H10(364) 7.230e+13 0.000 0.000
987. C3H5(39) + C4H7(28) C3H4(356) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -60.67
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H7(28)=C3H4(356)+C4H8(27) 6.900e+13 -0.350 0.000
988. C3H5(39) + C4H7(28) C#CC(38) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = -63.36
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H7(28)=C#CC(38)+C4H8(27) 2.277e+06 1.870 -1.110
990. C4H8(16) + C3H4(357) C3H5(39) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.94
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -54.36
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H4(357)=C3H5(39)+C4H7(28) 4.727e+11 0.419 0.065
991. C3H4(42) + C4H8(16) C3H5(39) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.94
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -76.42
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C4H8(16)=C3H5(39)+C4H7(28) 4.727e+11 0.419 0.065
992. C4H8(57) + C3H4(357) C3H5(39) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -5.06
G298 (kcal/mol) = -50.79
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H8(57)+C3H4(357)=C3H5(39)+C4H7(28) 1.668e+13 -0.192 -0.001
993. C3H4(42) + C4H8(57) C3H5(39) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -72.85
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H8(57)=C3H5(39)+C4H7(28) 1.668e+13 -0.192 -0.001
994. C3H5(39) + C4H7(28) C3H6(18) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.8+4.9+5.6
Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_rad/NonDeC] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_rad/Cs]""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C3H5(39), C3H6(18); ! Estimated using template [Cd/H/NonDeC;Cd_rad/NonDeC] for rate rule [Cd/H/NonDeC;Cd_Cd\H2_rad/Cs] C3H5(39)+C4H7(28)=C3H6(18)+C4H6(55) 5.560e-03 4.340 4.500
995. C4H6(34) + C3H6(18) C3H5(39) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C4H6(34)+C3H6(18)=C3H5(39)+C4H7(28) 8.420e-01 3.500 9.670
996. C3H4(42) + C4H8(27) C3H5(39) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(0.000714241,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H8(27)=C3H5(39)+C4H7(28) 7.142e+02 2.928 11.470
997. C3H5(39) + C4H7(28) C7H12(365) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.1+4.8+5.2
Arrhenius(A=(3640,'cm^3/(mol*s)'), n=2.41, Ea=(12.8449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs]""")
H298 (kcal/mol) = -31.85
S298 (cal/mol*K) = -38.19
G298 (kcal/mol) = -20.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(365); C3H5(39), C7H12(365); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs] C3H5(39)+C4H7(28)=C7H12(365) 3.640e+03 2.410 3.070
998. C3H5(39) + C4H7(28) C7H12(366) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+4.8+5.4+5.7
Arrhenius(A=(7620,'cm^3/(mol*s)'), n=2.41, Ea=(5.31368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-Cs]""")
H298 (kcal/mol) = -33.51
S298 (cal/mol*K) = -34.32
G298 (kcal/mol) = -23.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(366); C3H5(39), C7H12(366); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-Cs] C3H5(39)+C4H7(28)=C7H12(366) 7.620e+03 2.410 1.270
999. C3H5(39) + C4H7(28) C7H12(367) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H12(367); C3H5(39), C7H12(367); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C3H5(39)+C4H7(28)=C7H12(367) 5.888e+12 0.194 -0.280
1000. C3H5(39) + C4H7(50) CC1CC1(93) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = -60.59
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H7(50)=CC1CC1(93)+C3H4(356) 6.900e+13 -0.350 0.000
1001. C3H5(39) + C4H7(50) C#CC(38) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -63.27
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H7(50)=C#CC(38)+CC1CC1(93) 2.277e+06 1.870 -1.110
1002. C3H5(39) + C4H7(50) C3H6(18) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H/NdNd_Csrad] for rate rule [Cd_rad/NonDeC;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -63.46
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -61.10
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H5(39), C3H6(18); ! Estimated using template [Cd_rad;C/H/NdNd_Csrad] for rate rule [Cd_rad/NonDeC;C/H/NdNd_Csrad] C3H5(39)+C4H7(50)=C3H6(18)+C4H6(87) 8.430e+11 0.000 0.000
1003. C3H6(18) + C4H6(91) C3H5(39) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+1.9+3.5+4.4
Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/NonDeC]""")
H298 (kcal/mol) = 3.00
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = 3.80
! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/NonDeC] C3H6(18)+C4H6(91)=C3H5(39)+C4H7(50) 1.480e-03 4.340 10.300
1004. C3H4(42) + CC1CC1(93) C3H5(39) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.0+5.2+5.9
Arrhenius(A=(2.88152e-06,'m^3/(mol*s)'), n=3.691, Ea=(29.1416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -10.79
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CC1CC1(93)=C3H5(39)+C4H7(50) 2.882e+00 3.691 6.965
1005. C3H5(39) + C4H7(50) C7H12(368) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe]""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -85.41
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H12(368); C3H5(39), C7H12(368); ! Estimated using template [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_rad/NonDe] C3H5(39)+C4H7(50)=C7H12(368) 5.888e+12 0.194 -0.280
1006. C3H4(357) + C4H7(28) C3H5(39) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -56.32
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C4H7(28)=C3H5(39)+C4H6(30) 2.000e+10 0.000 0.000
1007. C3H4(42) + C4H7(28) C3H5(39) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C4H7(28)=C3H5(39)+C4H6(30) 2.000e+10 0.000 0.000
1008. C4H7(52) + C3H4(357) C3H5(39) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -42.89
S298 (cal/mol*K) = -2.28
G298 (kcal/mol) = -42.21
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C4H7(52)+C3H4(357)=C3H5(39)+C4H6(30) 1.500e+11 0.000 0.000
1009. C3H4(42) + C4H7(52) C3H5(39) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -64.28
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H7(52)=C3H5(39)+C4H6(30) 1.500e+11 0.000 0.000
1010. C3H6(18) + C4H5(106) C3H5(39) + C4H6(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+2.2+3.8+4.7
Arrhenius(A=(0.00455,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/Cd]""")
H298 (kcal/mol) = 9.20
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = 9.28
! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/Cd] C3H6(18)+C4H5(106)=C3H5(39)+C4H6(30) 4.550e-03 4.340 11.500
1011. C4H5(36) + C3H6(18) C3H5(39) + C4H6(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -1.91
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad] C4H5(36)+C3H6(18)=C3H5(39)+C4H6(30) 8.420e-01 3.500 9.670
1012. C3H5(39) + C4H6(30) C7H11(369) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.6+5.2+5.6
Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.41, Ea=(12.6357,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -28.68
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = -18.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(369); C3H5(39), C7H11(369); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(30)=C7H11(369) 9.600e+03 2.410 3.020
1013. C3H5(39) + C4H6(30) C7H11(370) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.8+6.1+6.4
Arrhenius(A=(17100,'cm^3/(mol*s)'), n=2.41, Ea=(-6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.44
S298 (cal/mol*K) = -36.47
G298 (kcal/mol) = -31.57
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(370); C3H5(39), C7H11(370); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H6(30)=C7H11(370) 1.710e+04 2.410 -1.520
1014. C3H5(39) + C4H7(52) C3H4(356) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(2.289e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -47.81
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -46.57
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H7(52)=C3H4(356)+C4H8(27) 2.289e+12 0.000 -0.550
1015. C3H5(39) + C4H7(52) C#CC(38) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -50.25
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -49.25
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H5(39), C#CC(38); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H7(52)=C#CC(38)+C4H8(27) 1.526e+12 0.000 -0.550
1017. C3H5(39) + C4H7(52) C3H6(18) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad]""")
H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -2.64
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H5(39), C3H6(18); ! Estimated using template [Cd_rad;Cdpri_Csrad] for rate rule [Cd_rad/NonDeC;Cdpri_Csrad] C3H5(39)+C4H7(52)=C3H6(18)+C4H6(140) 2.410e+12 0.000 6.000
1018. C4H8(57) + C3H4(357) C3H5(39) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H8(57)+C3H4(357)=C3H5(39)+C4H7(52) 2.151e+11 0.608 0.456
1019. C3H4(42) + C4H8(57) C3H5(39) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C4H8(57)=C3H5(39)+C4H7(52) 2.151e+11 0.608 0.456
1020. C3H4(357) + C4H8(144) C3H5(39) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.65
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -62.14
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(357)+C4H8(144)=C3H5(39)+C4H7(52) 3.336e+13 -0.192 -0.001
1021. C3H4(42) + C4H8(144) C3H5(39) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.65
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = -84.21
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C4H8(144)=C3H5(39)+C4H7(52) 3.336e+13 -0.192 -0.001
1022. C3H6(18) + C4H6(105) C3H5(39) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad]""")
H298 (kcal/mol) = 4.40
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = 5.03
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad] C3H6(18)+C4H6(105)=C3H5(39)+C4H7(52) 8.420e-01 3.500 9.670
1023. C3H4(42) + C4H8(27) C3H5(39) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -24.81
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C4H8(27)=C3H5(39)+C4H7(52) 5.080e-04 4.590 7.160
1024. C3H5(39) + C4H7(52) C7H12(371) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.6+5.1+5.5
Arrhenius(A=(0.00517693,'m^3/(mol*s)'), n=2.41, Ea=(7.35382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs]""")
H298 (kcal/mol) = -18.49
S298 (cal/mol*K) = -30.78
G298 (kcal/mol) = -9.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(371); C3H5(39), C7H12(371); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs] C3H5(39)+C4H7(52)=C7H12(371) 5.177e+03 2.410 1.758
1025. C3H5(39) + C4H7(52) C7H12(372) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.5+5.1+5.5
Arrhenius(A=(0.00694404,'m^3/(mol*s)'), n=2.41, Ea=(11.8568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-Cs]""")
H298 (kcal/mol) = -20.15
S298 (cal/mol*K) = -26.22
G298 (kcal/mol) = -12.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(372); C3H5(39), C7H12(372); ! Estimated using an average for rate rule [Cd_R;CdsJ-Cs] C3H5(39)+C4H7(52)=C7H12(372) 6.944e+03 2.410 2.834
1026. C3H5(39) + C4H7(52) C7H12(373) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_rad/NonDe]""")
H298 (kcal/mol) = -84.47
S298 (cal/mol*K) = -42.34
G298 (kcal/mol) = -71.86
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(373); C3H5(39), C7H12(373); ! Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_rad/NonDe] C3H5(39)+C4H7(52)=C7H12(373) 2.920e+13 0.180 0.124
1027. C3H5(39) + C4H7(52) C4H8(43) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -48.91
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H7(52)=C4H8(43)+C3H4(356) 6.870e+13 -0.350 -0.130
1028. C3H5(39) + C4H7(52) C4H8(43) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = -51.59
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C4H7(52)=C4H8(43)+C#CC(38) 2.277e+06 1.870 -1.110
1029. C3H4(357) + C4H8(145) C3H5(39) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = -64.89
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C4H8(145)=C3H5(39)+C4H7(52) 2.363e+11 0.419 0.065
1030. C3H4(42) + C4H8(145) C3H5(39) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -91.30
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -86.96
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C4H8(145)=C3H5(39)+C4H7(52) 2.363e+11 0.419 0.065
1031. C3H6(18) + C4H6(143) C3H5(39) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.8+4.9+5.6
Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/NonDeC]""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C3H6(18), C3H5(39); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_rad/NonDeC] C3H6(18)+C4H6(143)=C3H5(39)+C4H7(52) 5.560e-03 4.340 4.500
1032. C4H8(43) + C3H4(42) C3H5(39) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H4(42)=C3H5(39)+C4H7(52) 5.838e+00 3.867 5.322
1033. C3H5(39) + C4H7(52) C7H12(374) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.5+5.1+5.5
Arrhenius(A=(0.00694404,'m^3/(mol*s)'), n=2.41, Ea=(11.8568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-Cs]""")
H298 (kcal/mol) = -18.49
S298 (cal/mol*K) = -31.08
G298 (kcal/mol) = -9.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(374); C3H5(39), C7H12(374); ! Estimated using an average for rate rule [Cd_R;CdsJ-Cs] C3H5(39)+C4H7(52)=C7H12(374) 6.944e+03 2.410 2.834
1034. C3H5(39) + C4H7(52) C7H12(375) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(4.76526e+07,'m^3/(mol*s)'), n=-0.065625, Ea=(-0.080542,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_rad/NonDe]""")
H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -38.75
G298 (kcal/mol) = -73.79
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(375); C3H5(39), C7H12(375); ! Estimated using template [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_rad/NonDe] C3H5(39)+C4H7(52)=C7H12(375) 4.765e+13 -0.066 -0.019
1035. C3H7(14) + C3H4(357) C3H5(39) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -54.00
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H4(357)=C3H5(39)+C3H6(18) 2.363e+11 0.419 0.065
1036. C3H4(42) + C3H7(14) C3H5(39) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -76.07
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C3H7(14)=C3H5(39)+C3H6(18) 2.363e+11 0.419 0.065
1037. C3H7(19) + C3H4(357) C3H5(39) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -51.44
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H7(19)+C3H4(357)=C3H5(39)+C3H6(18) 3.336e+13 -0.192 -0.001
1038. C3H4(42) + C3H7(19) C3H5(39) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -73.50
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C3H7(19)=C3H5(39)+C3H6(18) 3.336e+13 -0.192 -0.001
1040. C3H5(39) + C3H6(18) C6H11(376) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.1+4.8+5.2
Arrhenius(A=(3640,'cm^3/(mol*s)'), n=2.41, Ea=(12.8449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs]""")
H298 (kcal/mol) = -31.68
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -20.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(376); C3H5(39), C6H11(376); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-Cs] C3H5(39)+C3H6(18)=C6H11(376) 3.640e+03 2.410 3.070
1041. C3H5(39) + C3H6(18) C6H11(377) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+4.8+5.4+5.7
Arrhenius(A=(7620,'cm^3/(mol*s)'), n=2.41, Ea=(5.31368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CdsJ-Cs] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-Cs]""")
H298 (kcal/mol) = -33.34
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -23.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(377); C3H5(39), C6H11(377); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-Cs] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-Cs] C3H5(39)+C3H6(18)=C6H11(377) 7.620e+03 2.410 1.270
1042. C3H5(39) + C3H7(19) CCC(10) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -61.17
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -57.70
! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H7(19)=CCC(10)+C3H4(356) 6.330e+14 -0.700 0.000
1043. C3H5(39) + C3H7(19) C#CC(38) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -63.61
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = -60.38
! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H7(19)=C#CC(38)+CCC(10) 2.277e+06 1.870 -1.110
1045. C3H4(42) + CCC(10) C3H5(39) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.7+4.5
Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(23.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.75
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -13.68
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H4(42), C3H5(39); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+CCC(10)=C3H5(39)+C3H7(19) 1.822e-06 5.110 5.690
1046. C3H5(39) + C3H7(19) C6H12(378) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.8+6.8
Arrhenius(A=(4.61298e+07,'m^3/(mol*s)'), n=-0.2575, Ea=(-0.0169975,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_rad/NonDe]""")
H298 (kcal/mol) = -97.04
S298 (cal/mol*K) = -46.72
G298 (kcal/mol) = -83.12
! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H12(378); C3H5(39), C6H12(378); ! Estimated using template [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_rad/NonDe] C3H5(39)+C3H7(19)=C6H12(378) 4.613e+13 -0.257 -0.004
1047. C3H5(32) + C3H4(357) C#CC(38) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -54.32
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C3H4(357)=C#CC(38)+C3H5(39) 6.474e+10 0.321 1.090
1048. C3H5(32) + C3H4(42) C#CC(38) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -76.39
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C3H5(32)+C3H4(42)=C#CC(38)+C3H5(39) 6.474e+10 0.321 1.090
1049. C3H5(39) + C3H4(357) C#CC(38) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -52.00
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(39); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H4(357)=C#CC(38)+C3H5(39) 1.295e+11 0.321 1.090
1050. C3H4(42) + C3H5(39) C#CC(38) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(39); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C3H5(39)=C#CC(38)+C3H5(39) 1.295e+11 0.321 1.090
1052. C3H6(18) + C3H3(310) C#CC(38) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct]""")
H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -23.61
! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C3H6(18), C3H5(39); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C3H6(18)+C3H3(310)=C#CC(38)+C3H5(39) 1.210e+12 0.000 0.000
1053. C#CC(38) + C3H5(39) C6H9(379) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.9+5.7+6.1
Arrhenius(A=(50200,'cm^3/(mol*s)'), n=2.41, Ea=(19.9158,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs]""")
H298 (kcal/mol) = -36.85
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -24.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(379); C3H5(39), C6H9(379); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs] C#CC(38)+C3H5(39)=C6H9(379) 5.020e+04 2.410 4.760
1054. C#CC(38) + C3H5(39) C6H9(380) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.4
Arrhenius(A=(64500,'cm^3/(mol*s)'), n=2.41, Ea=(13.2214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs]""")
H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(380); C3H5(39), C6H9(380); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs] C#CC(38)+C3H5(39)=C6H9(380) 6.450e+04 2.410 3.160
1057. C3H4(42) + C3H6(18) C3H5(39) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(3.53651e-05,'m^3/(mol*s)'), n=3.34571, Ea=(31.5859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C3H6(18), C3H5(39); ! Estimated using an average for rate rule [Cd/H/NonDeC;Y_rad] C3H4(42)+C3H6(18)=C3H5(39)+C3H5(39) 3.537e+01 3.346 7.549
1058. C3H5(39) + C3H5(39) C6H10(381) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(556926,'m^3/(mol*s)'), n=0.4, Ea=(-2.15476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cd_rad] for rate rule [Cd_rad/NonDe;Cd_rad/NonDe]""")
H298 (kcal/mol) = -113.21
S298 (cal/mol*K) = -50.14
G298 (kcal/mol) = -98.27
! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C6H10(381); C3H5(39), C6H10(381); ! Estimated using template [Cd_rad;Cd_rad] for rate rule [Cd_rad/NonDe;Cd_rad/NonDe] C3H5(39)+C3H5(39)=C6H10(381) 5.569e+11 0.400 -0.515
1059. C3H5(40) C3H5(382) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4-0.2+3.9+6.1
Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_cs2H]""")
H298 (kcal/mol) = 25.89
S298 (cal/mol*K) = 2.73
G298 (kcal/mol) = 25.08
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C3H5(40), C3H5(382); ! Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [R3_D;doublebond_intra_pri_2H;radadd_intra_cs2H] C3H5(40)=C3H5(382) 1.050e+08 1.192 54.000
1061. H(6) + C3H4(357) C3H5(40) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C3H4(357), C3H5(40); H(6), C3H5(40); ! Estimated using an average for rate rule [Y_rad;H_rad] H(6)+C3H4(357)=C3H5(40) 1.142e+13 0.062 -0.244
1062. C3H4(41) + H(6) C3H5(40) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.47851e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad;H_rad]""")
H298 (kcal/mol) = -104.60
S298 (cal/mol*K) = -31.36
G298 (kcal/mol) = -95.26
! Template reaction: R_Recombination ! Flux pairs: C3H4(41), C3H5(40); H(6), C3H5(40); ! Estimated using an average for rate rule [Cd_rad;H_rad] C3H4(41)+H(6)=C3H5(40) 3.479e+13 0.000 0.000
1063. C3H6(21) + C2H5(5) C3H5(40) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.5+6.6+6.6
Arrhenius(A=(9.22706e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -80.91
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = -76.72
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C2H5(5)=C3H5(40)+ethane(1) 9.227e+12 -0.070 1.200
1064. C3H6(20) + C2H5(5) C3H5(40) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -78.26
S298 (cal/mol*K) = -16.54
G298 (kcal/mol) = -73.34
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H6(20), C3H5(40); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C2H5(5)=C3H5(40)+ethane(1) 6.900e+13 -0.350 0.000
1066. CH2(7) + C3H6(21) C3H5(40) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.61586e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -90.58
S298 (cal/mol*K) = -9.54
G298 (kcal/mol) = -87.74
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [CH2_triplet;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 CH2(7)+C3H6(21)=C3H5(40)+CH3(4) 1.616e+13 0.000 0.000
1067. CH2(7) + C3H6(20) C3H5(40) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -87.93
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = -84.35
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H6(20), C3H5(40); ! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 CH2(7)+C3H6(20)=C3H5(40)+CH3(4) 9.030e+13 0.000 0.000
1068. CH2(7) + C3H6(18) C3H5(40) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.7+6.3
Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H2;CH2_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -22.57
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -21.97
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H2;CH2_triplet] ! Multiplied by reaction path degeneracy 3 CH2(7)+C3H6(18)=C3H5(40)+CH3(4) 5.452e-01 3.926 3.573
1069. C3H4(41) + C(3) C3H5(40) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.1+5.3+6.1
Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C_methane;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.21
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = 0.82
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C3H4(41), C3H5(40); ! Exact match found for rate rule [C_methane;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C(3)=C3H5(40)+CH3(4) 2.236e-02 4.340 5.700
1070. C3H5(40) + CH3(4) C4H8(383) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+4.7+5.3
Arrhenius(A=(0.00561445,'m^3/(mol*s)'), n=2.48779, Ea=(25.9734,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-HHH]""")
H298 (kcal/mol) = -10.15
S298 (cal/mol*K) = -28.38
G298 (kcal/mol) = -1.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H8(383); C3H5(40), C4H8(383); ! Estimated using an average for rate rule [Cds_Cds;CsJ-HHH] C3H5(40)+CH3(4)=C4H8(383) 5.614e+03 2.488 6.208
1071. C3H5(40) + CH3(4) C4H8(145) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+4.8+5.3
Arrhenius(A=(0.0284663,'m^3/(mol*s)'), n=2.28106, Ea=(27.0847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-HHH]""")
H298 (kcal/mol) = -10.56
S298 (cal/mol*K) = -24.58
G298 (kcal/mol) = -3.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H8(145); C3H5(40), C4H8(145); ! Estimated using an average for rate rule [Cd_R;CsJ-HHH] C3H5(40)+CH3(4)=C4H8(145) 2.847e+04 2.281 6.473
1072. C3H5(40) + CH3(4) C4H8(27) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.02e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cd]""")
H298 (kcal/mol) = -75.75
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = -65.37
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H8(27); C3H5(40), C4H8(27); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cd] C3H5(40)+CH3(4)=C4H8(27) 1.020e+14 -0.320 -0.130
1074. C2H4(9) + C3H6(21) C3H5(40) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.5+7.6
Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -80.91
S298 (cal/mol*K) = -11.31
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C2H4(9)+C3H6(21)=C3H5(40)+C2H5(5) 4.302e+11 0.608 0.456
1075. C2H4(9) + C3H6(20) C3H5(40) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -78.26
S298 (cal/mol*K) = -13.79
G298 (kcal/mol) = -74.16
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H6(20), C3H5(40); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C2H4(9)+C3H6(20)=C3H5(40)+C2H5(5) 3.336e+13 -0.192 -0.001
1076. C3H4(41) + ethane(1) C3H5(40) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.9+5.9+6.6
Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H4(41), C3H5(40); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+ethane(1)=C3H5(40)+C2H5(5) 4.248e-02 4.340 3.400
1077. C3H5(40) + C2H5(5) C5H10(384) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = 1.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H10(384); C3H5(40), C5H10(384); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H5(40)+C2H5(5)=C5H10(384) 1.399e+03 2.421 5.401
1078. C3H5(40) + C2H5(5) C5H10(385) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.66
G298 (kcal/mol) = -0.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H10(385); C3H5(40), C5H10(385); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H5(40)+C2H5(5)=C5H10(385) 3.194e+03 2.443 5.124
1079. C3H5(40) + C2H5(5) C5H10(29) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H10(29); C3H5(40), C5H10(29); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H5(40)+C2H5(5)=C5H10(29) 2.050e+13 0.000 -0.130
1080. C3H6(21) + CH3(4) C3H5(40) + C(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.8
Arrhenius(A=(257574,'m^3/(mol*s)'), n=0.46, Ea=(5.49382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methyl;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -84.62
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = -81.29
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_methyl;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+CH3(4)=C3H5(40)+C(3) 2.576e+11 0.460 1.313
1081. C3H6(20) + CH3(4) C3H5(40) + C(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.7+6.6
Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -81.97
S298 (cal/mol*K) = -13.64
G298 (kcal/mol) = -77.91
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H6(20), C3H5(40); ! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+CH3(4)=C3H5(40)+C(3) 6.570e+14 -0.680 0.000
1083. C3H4(41) + H2(12) C3H5(40) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.4+5.9
Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [H2;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = 1.92
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C3H4(41), C3H5(40); ! Exact match found for rate rule [H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+H2(12)=C3H5(40)+H(6) 9.460e+03 2.560 5.030
1084. C3H5(40) + H(6) C3H6(21) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.2+6.6+6.8
Arrhenius(A=(21532.1,'m^3/(mol*s)'), n=0.855965, Ea=(12.8873,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;HJ]""")
H298 (kcal/mol) = -20.19
S298 (cal/mol*K) = -18.14
G298 (kcal/mol) = -14.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C3H6(21); C3H5(40), C3H6(21); ! Estimated using an average for rate rule [Cds_Cds;HJ] C3H5(40)+H(6)=C3H6(21) 2.153e+10 0.856 3.080
1085. C3H5(40) + H(6) C3H6(20) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.4+5.9+6.1
Arrhenius(A=(1.51327e+06,'m^3/(mol*s)'), n=0.167183, Ea=(24.0157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;HJ]""")
H298 (kcal/mol) = -22.84
S298 (cal/mol*K) = -15.67
G298 (kcal/mol) = -18.17
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C3H6(20); C3H5(40), C3H6(20); ! Estimated using an average for rate rule [Cd_R;HJ] C3H5(40)+H(6)=C3H6(20) 1.513e+12 0.167 5.740
1086. C2H3(13) + C3H6(21) C3H5(40) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -13.42
G298 (kcal/mol) = -87.01
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C3H5(40); C3H6(21), C2H4(8); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C3H6(21)=C3H5(40)+C2H4(8) 2.584e+13 -0.140 1.200
1087. C2H3(13) + C3H6(20) C3H5(40) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -15.89
G298 (kcal/mol) = -83.63
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C3H5(40); C3H6(20), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C2H3(13)+C3H6(20)=C3H5(40)+C2H4(8) 4.560e+14 -0.700 0.000
1088. C3H4(41) + C2H5(5) C3H5(40) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -68.57
S298 (cal/mol*K) = -11.34
G298 (kcal/mol) = -65.19
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C2H5(5)=C3H5(40)+C2H4(8) 4.560e+14 -0.700 0.000
1089. C3H5(40) + C2H4(8) C5H9(386) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.1+4.4+5.1
Arrhenius(A=(2700,'cm^3/(mol*s)','*|/',2), n=2.7, Ea=(11.3,'kcal/mol','+|-',1), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 4 allyl + ethene <=> pent1en5yl in R_Addition_MultipleBond/training""")
H298 (kcal/mol) = -9.31
S298 (cal/mol*K) = -28.08
G298 (kcal/mol) = -0.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H9(386); C3H5(40), C5H9(386); ! Matched reaction 4 allyl + ethene <=> pent1en5yl in R_Addition_MultipleBond/training C3H5(40)+C2H4(8)=C5H9(386) 2.700e+03 2.700 11.300
1090. C5H9(387) C3H5(40) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.88
S298 (cal/mol*K) = 17.84
G298 (kcal/mol) = -61.20
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H9(387), C2H4(8); C5H9(387), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H9(387)=C3H5(40)+C2H4(8) 1.000e+13 0.000 0.000
1091. C5H9(388) C3H5(40) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -57.09
S298 (cal/mol*K) = 21.64
G298 (kcal/mol) = -63.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H9(388), C2H4(8); C5H9(388), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C5H9(388)=C3H5(40)+C2H4(8) 2.000e+13 0.000 0.000
1092. C3H5(40) + C2H4(8) C5H9(389) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2-3.6-0.5+1.1
Arrhenius(A=(8.304e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -4.96
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = 5.94
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C2H4(8), C5H9(389); C3H5(40), C5H9(389); ! Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] ! Multiplied by reaction path degeneracy 12 C3H5(40)+C2H4(8)=C5H9(389) 8.304e+11 0.000 43.720
1093. C3H6(21) + H(6) C3H5(40) + H2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(925739,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -84.02
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -82.39
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [H_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+H(6)=C3H5(40)+H2(12) 9.257e+11 0.550 0.023
1094. C3H6(20) + H(6) C3H5(40) + H2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.166e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -81.37
S298 (cal/mol*K) = -7.93
G298 (kcal/mol) = -79.01
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H6(20), C3H5(40); ! Exact match found for rate rule [H_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+H(6)=C3H5(40)+H2(12) 2.166e+13 0.000 0.000
1095. C3H5(40) + C3H7(14) CCC(10) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -40.53
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C3H5(40)+C3H7(14)=CCC(10)+C3H4(356) 9.640e+11 0.000 6.000
1096. C3H6(20) + C3H6(21) C3H5(40) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.6+7.7
Arrhenius(A=(537698,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 10""")
H298 (kcal/mol) = -78.26
S298 (cal/mol*K) = -13.79
G298 (kcal/mol) = -74.16
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 10 C3H6(20)+C3H6(21)=C3H5(40)+C3H7(14) 5.377e+11 0.608 0.456
1097. C3H6(20) + C3H6(20) C3H5(40) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.61
S298 (cal/mol*K) = -16.26
G298 (kcal/mol) = -70.77
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H6(20), C3H5(40); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C3H6(20)=C3H5(40)+C3H7(14) 1.668e+13 -0.192 -0.001
1098. C3H6(21) + C3H6(21) C3H5(40) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+6.9+6.9
Arrhenius(A=(1.84541e+07,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -80.91
S298 (cal/mol*K) = -11.31
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C3H6(21)=C3H5(40)+C3H7(14) 1.845e+13 -0.070 1.200
1099. C3H6(18) + C3H6(21) C3H5(40) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.7+4.8+5.5
Arrhenius(A=(0.0002016,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = -11.77
! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C3H6(18)+C3H6(21)=C3H5(40)+C3H7(14) 2.016e-04 4.750 4.130
1100. C3H4(41) + CCC(10) C3H5(40) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -3.76
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H4(41), C3H5(40); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+CCC(10)=C3H5(40)+C3H7(14) 1.866e-04 4.870 3.500
1101. C3H5(40) + C3H7(14) C6H12(390) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = 1.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H12(390); C3H5(40), C6H12(390); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H5(40)+C3H7(14)=C6H12(390) 1.399e+03 2.421 5.401
1102. C3H5(40) + C3H7(14) C6H12(391) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.66
G298 (kcal/mol) = -0.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H12(391); C3H5(40), C6H12(391); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H5(40)+C3H7(14)=C6H12(391) 3.194e+03 2.443 5.124
1103. C3H5(40) + C3H7(14) C6H12(62) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H12(62); C3H5(40), C6H12(62); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H5(40)+C3H7(14)=C6H12(62) 2.050e+13 0.000 -0.130
1105. C3H6(21) + C2H2(26) C3H5(40) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.5+7.6
Arrhenius(A=(430158,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -9.29
G298 (kcal/mol) = -88.25
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H5(40); C3H6(21), C2H3(13); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C2H2(26)=C3H5(40)+C2H3(13) 4.302e+11 0.608 0.456
1106. C3H6(20) + C2H2(26) C3H5(40) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -11.76
G298 (kcal/mol) = -84.86
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H5(40); C3H6(20), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C2H2(26)=C3H5(40)+C2H3(13) 3.336e+13 -0.192 -0.001
1107. C3H6(18) + C2H2(26) C3H5(40) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.0+6.0+6.6
Arrhenius(A=(1.0904e-06,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -22.47
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] ! Multiplied by reaction path degeneracy 6 C3H6(18)+C2H2(26)=C3H5(40)+C2H3(13) 1.090e+00 3.926 3.573
1108. C3H5(40) + C2H3(13) C3H4(41) + C2H4(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+5.9
Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -6.54
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H5(40), C3H4(41); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C2H3(13)=C3H4(41)+C2H4(8) 1.850e-02 4.340 6.100
1109. C3H5(40) + C2H3(13) C5H8(392) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.8+5.4+5.7
Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")
H298 (kcal/mol) = -21.40
S298 (cal/mol*K) = -30.89
G298 (kcal/mol) = -12.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H8(392); C3H5(40), C5H8(392); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C3H5(40)+C2H3(13)=C5H8(392) 9.722e+03 2.409 1.955
1110. C3H5(40) + C2H3(13) C5H8(393) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -22.06
S298 (cal/mol*K) = -27.09
G298 (kcal/mol) = -13.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H8(393); C3H5(40), C5H8(393); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C3H5(40)+C2H3(13)=C5H8(393) 1.308e+04 2.410 3.043
1111. C3H5(40) + C2H3(13) C5H8(394) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.86966e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd]""")
H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -38.68
G298 (kcal/mol) = -75.43
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H8(394); C3H5(40), C5H8(394); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C3H5(40)+C2H3(13)=C5H8(394) 5.870e+13 -0.033 -0.010
1112. C3H4(41) + C2H3(13) C3H5(40) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.25
S298 (cal/mol*K) = -12.52
G298 (kcal/mol) = -66.52
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C2H3(13)=C3H5(40)+C#C(25) 6.447e+06 1.902 -1.131
1113. C2H(31) + C3H6(18) C3H5(40) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.7+6.3
Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -42.94
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C2H(31)+C3H6(18)=C3H5(40)+C#C(25) 5.452e-01 3.926 3.573
1114. C3H5(40) + C#C(25) C5H7(395) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.5+4.8+5.5
Arrhenius(A=(238000,'cm^3/(mol*s)'), n=2.26, Ea=(12.3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 44 C2H2 + allyl <=> C5H7 in R_Addition_MultipleBond/training""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = -1.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H7(395); C3H5(40), C5H7(395); ! Matched reaction 44 C2H2 + allyl <=> C5H7 in R_Addition_MultipleBond/training C3H5(40)+C#C(25)=C5H7(395) 2.380e+05 2.260 12.300
1115. C5H7(396) C3H5(40) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.79
S298 (cal/mol*K) = 17.11
G298 (kcal/mol) = -59.89
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H7(396), C#C(25); C5H7(396), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H7(396)=C3H5(40)+C#C(25) 1.000e+13 0.000 0.000
1116. C5H7(397) C3H5(40) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -55.45
S298 (cal/mol*K) = 20.91
G298 (kcal/mol) = -61.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H7(397), C#C(25); C5H7(397), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C5H7(397)=C3H5(40)+C#C(25) 2.000e+13 0.000 0.000
1118. C3H4(41) + C3H6(21) C3H5(32) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.5+6.6
Arrhenius(A=(8.3513e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -61.41
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -58.41
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H6(21), C3H5(32); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H6(21)=C3H5(32)+C3H5(40) 8.351e+12 -0.070 1.122
1119. C3H4(41) + C3H6(20) C3H5(32) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -58.76
S298 (cal/mol*K) = -12.54
G298 (kcal/mol) = -55.03
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H6(20), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C3H6(20)=C3H5(32)+C3H5(40) 6.870e+13 -0.350 -0.130
1120. C3H5(32) + C3H5(40) C3H4(41) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.8+3.6+4.7
Arrhenius(A=(9.12646e-09,'m^3/(mol*s)'), n=4.34, Ea=(61.6094,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 5""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -7.36
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H5(40), C3H6(18); ! Estimated using template [C/H3/OneDe;C_rad/H2/Cd] for rate rule [C/H3/OneDe;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 5 C3H5(32)+C3H5(40)=C3H4(41)+C3H6(18) 9.126e-03 4.340 14.725
1121. C3H4(42) + C3H6(18) C3H5(32) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.7+6.3
Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H6(18)=C3H5(32)+C3H5(40) 5.452e-01 3.926 3.573
1122. C3H5(32) + C3H5(40) C6H10(398) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.8+5.4+5.7
Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")
H298 (kcal/mol) = -21.40
S298 (cal/mol*K) = -30.89
G298 (kcal/mol) = -12.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H10(398); C3H5(40), C6H10(398); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C3H5(32)+C3H5(40)=C6H10(398) 9.722e+03 2.409 1.955
1123. C3H5(32) + C3H5(40) C6H10(399) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -22.06
S298 (cal/mol*K) = -27.09
G298 (kcal/mol) = -13.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H10(399); C3H5(40), C6H10(399); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C3H5(32)+C3H5(40)=C6H10(399) 1.308e+04 2.410 3.043
1124. C3H5(32) + C3H5(40) C6H10(170) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.86966e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd]""")
H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -75.84
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H10(170); C3H5(40), C6H10(170); ! Estimated using average of templates [Y_rad;C_rad/H2/Cd] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cd] C3H5(32)+C3H5(40)=C6H10(170) 5.870e+13 -0.033 -0.010
1125. C3H5(40) + C4H7(28) C3H4(356) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -40.94
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C3H5(40)+C4H7(28)=C3H4(356)+C4H8(27) 9.640e+11 0.000 6.000
1126. C3H6(21) + C4H6(54) C3H5(40) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -52.00
S298 (cal/mol*K) = 0.24
G298 (kcal/mol) = -52.08
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H5(40); C3H6(21), C4H7(28); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H6(54)=C3H5(40)+C4H7(28) 2.151e+11 0.608 0.456
1127. C3H6(20) + C4H6(54) C3H5(40) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -48.69
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H5(40); C3H6(20), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H6(54)=C3H5(40)+C4H7(28) 1.668e+13 -0.192 -0.001
1128. C4H6(34) + C3H6(21) C3H5(40) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -87.84
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H5(40); C3H6(21), C4H7(28); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C3H6(21)=C3H5(40)+C4H7(28) 2.584e+13 -0.140 1.200
1129. C4H6(34) + C3H6(20) C3H5(40) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -13.14
G298 (kcal/mol) = -84.45
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H5(40); C3H6(20), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C3H6(20)=C3H5(40)+C4H7(28) 4.560e+14 -0.700 0.000
1130. C3H4(41) + C4H8(16) C3H5(40) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.34
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -69.06
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C4H8(16)=C3H5(40)+C4H7(28) 4.840e+12 0.000 0.000
1131. C3H4(41) + C4H8(57) C3H5(40) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -10.75
G298 (kcal/mol) = -65.49
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C4H8(57)=C3H5(40)+C4H7(28) 4.560e+14 -0.700 0.000
1132. C3H6(18) + C4H6(55) C3H5(40) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.6+5.4+5.9
Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74
! Template reaction: H_Abstraction ! Flux pairs: C4H6(55), C4H7(28); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H6(55)=C3H5(40)+C4H7(28) 3.780e-03 4.340 -0.200
1133. C4H6(34) + C3H6(18) C3H5(40) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.8+5.6+6.1
Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C3H6(18)=C3H5(40)+C4H7(28) 6.660e-03 4.340 0.100
1134. C3H4(41) + C4H8(27) C3H5(40) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -3.34
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H4(41), C3H5(40); ! Exact match found for rate rule [C/H3/Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C4H8(27)=C3H5(40)+C4H7(28) 2.124e-02 4.340 3.400
1135. C3H5(40) + C4H7(28) C7H12(400) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.3+3.7+4.5
Arrhenius(A=(10600,'cm^3/(mol*s)'), n=2.41, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH]""")
H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.76
G298 (kcal/mol) = 1.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(400); C3H5(40), C7H12(400); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CdHH] C3H5(40)+C4H7(28)=C7H12(400) 1.060e+04 2.410 13.400
1136. C3H5(40) + C4H7(28) C7H12(401) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.0+4.3+5.0
Arrhenius(A=(22200,'cm^3/(mol*s)'), n=2.41, Ea=(48.5762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH]""")
H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.89
G298 (kcal/mol) = -0.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(401); C3H5(40), C7H12(401); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CdHH] C3H5(40)+C4H7(28)=C7H12(401) 2.220e+04 2.410 11.610
1137. C3H5(40) + C4H7(28) C7H12(402) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = 1.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(402); C3H5(40), C7H12(402); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H5(40)+C4H7(28)=C7H12(402) 1.399e+03 2.421 5.401
1138. C3H5(40) + C4H7(28) C7H12(403) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.66
G298 (kcal/mol) = -0.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H12(403); C3H5(40), C7H12(403); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H5(40)+C4H7(28)=C7H12(403) 3.194e+03 2.443 5.124
1139. C7H12(404) C3H5(40) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.00
S298 (cal/mol*K) = 18.66
G298 (kcal/mol) = -61.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(404), C4H7(28); C7H12(404), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(404)=C3H5(40)+C4H7(28) 1.000e+13 0.000 0.000
1140. C7H12(405) C3H5(40) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -57.21
S298 (cal/mol*K) = 22.46
G298 (kcal/mol) = -63.91
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(405), C4H7(28); C7H12(405), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H12(405)=C3H5(40)+C4H7(28) 2.000e+13 0.000 0.000
1141. C7H12(406) C3H5(40) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.01
S298 (cal/mol*K) = 22.53
G298 (kcal/mol) = -64.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(406), C4H7(28); C7H12(406), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(406)=C3H5(40)+C4H7(28) 1.000e+13 0.000 0.000
1142. C7H12(407) C3H5(40) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -59.22
S298 (cal/mol*K) = 26.32
G298 (kcal/mol) = -67.07
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(407), C4H7(28); C7H12(407), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H12(407)=C3H5(40)+C4H7(28) 2.000e+13 0.000 0.000
1143. C3H5(40) + C4H7(28) C7H12(408) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -40.27
G298 (kcal/mol) = -62.38
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H12(408); C3H5(40), C7H12(408); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H5(40)+C4H7(28)=C7H12(408) 2.050e+13 0.000 -0.130
1144. C3H5(40) + C4H7(28) C7H12(409) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -4.43
S298 (cal/mol*K) = -41.57
G298 (kcal/mol) = 7.96
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H12(409); C3H5(40), C7H12(409); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H7(28)=C7H12(409) 2.768e+11 0.000 43.720
1145. C3H5(40) + C4H7(28) C7H12(410) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -4.43
S298 (cal/mol*K) = -41.57
G298 (kcal/mol) = 7.96
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(28), C7H12(410); C3H5(40), C7H12(410); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H7(28)=C7H12(410) 2.768e+11 0.000 43.720
1146. C3H5(40) + C4H7(50) CC1CC1(93) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -40.85
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C3H5(40)+C4H7(50)=CC1CC1(93)+C3H4(356) 9.640e+11 0.000 6.000
1147. C3H5(40) + C4H7(50) C3H6(18) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.9+5.9+5.9
Arrhenius(A=(7.83e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -42.66
S298 (cal/mol*K) = -4.38
G298 (kcal/mol) = -41.36
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H5(40), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad] C3H5(40)+C4H7(50)=C3H6(18)+C4H6(87) 7.830e+11 0.000 -0.130
1148. C3H6(21) + C4H6(91) C3H5(40) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+6.8+6.8
Arrhenius(A=(7.88814e+07,'m^3/(mol*s)'), n=-0.28, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/NonDeC;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -85.81
S298 (cal/mol*K) = -13.79
G298 (kcal/mol) = -81.71
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_rad/H/NonDeC;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H6(91)=C3H5(40)+C4H7(50) 7.888e+13 -0.280 1.200
1149. C3H6(20) + C4H6(91) C3H5(40) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -83.16
S298 (cal/mol*K) = -16.26
G298 (kcal/mol) = -78.32
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H6(20), C3H5(40); ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H6(91)=C3H5(40)+C4H7(50) 6.330e+14 -0.700 0.000
1150. C3H6(18) + C4H6(91) C3H5(40) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.0+4.2+4.9
Arrhenius(A=(9.69775e-11,'m^3/(mol*s)'), n=4.655, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cd;C_rad/H/NonDeC] + [C/H3/Cd\H_Cd\H2;C_sec_rad] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -17.80
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -15.93
! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C3H6(18), C3H5(40); ! Estimated using average of templates [C/H3/Cd;C_rad/H/NonDeC] + [C/H3/Cd\H_Cd\H2;C_sec_rad] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H6(91)=C3H5(40)+C4H7(50) 9.698e-05 4.655 4.170
1151. C3H4(41) + CC1CC1(93) C3H5(40) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.2+5.3+6.0
Arrhenius(A=(1.40773e-09,'m^3/(mol*s)'), n=4.605, Ea=(14.4348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -3.43
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H4(41), C3H5(40); ! Estimated using average of templates [C/H3/Cs;Cd_pri_rad] + [C/H3/Cs\TwoNonDe;Cd_rad] for rate rule [C/H3/Cs\TwoNonDe;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+CC1CC1(93)=C3H5(40)+C4H7(50) 1.408e-03 4.605 3.450
1152. C3H5(40) + C4H7(50) C7H12(411) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -8.78
S298 (cal/mol*K) = -32.76
G298 (kcal/mol) = 0.98
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H12(411); C3H5(40), C7H12(411); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C3H5(40)+C4H7(50)=C7H12(411) 1.399e+03 2.421 5.401
1153. C3H5(40) + C4H7(50) C7H12(412) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.96
G298 (kcal/mol) = -0.56
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H12(412); C3H5(40), C7H12(412); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C3H5(40)+C4H7(50)=C7H12(412) 3.194e+03 2.443 5.124
1154. C3H5(40) + C4H7(50) C7H12(413) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -39.20
G298 (kcal/mol) = -62.70
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H12(413); C3H5(40), C7H12(413); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] C3H5(40)+C4H7(50)=C7H12(413) 2.050e+13 0.000 -0.130
1155. C4H5(36) + C3H6(21) C3H5(40) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -12.04
G298 (kcal/mol) = -87.43
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H5(40); C3H6(21), C4H6(30); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C3H6(21)=C3H5(40)+C4H6(30) 2.584e+13 -0.140 1.200
1156. C4H5(36) + C3H6(20) C3H5(40) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -14.51
G298 (kcal/mol) = -84.04
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H5(40); C3H6(20), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C3H6(20)=C3H5(40)+C4H6(30) 4.560e+14 -0.700 0.000
1157. C3H4(41) + C4H7(28) C3H5(40) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.30
S298 (cal/mol*K) = -14.36
G298 (kcal/mol) = -71.03
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H7(28)=C3H5(40)+C4H6(30) 2.420e+12 0.000 0.000
1158. C3H4(41) + C4H7(52) C3H5(40) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -56.92
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C4H7(52)=C3H5(40)+C4H6(30) 4.560e+14 -0.700 0.000
1159. C3H6(18) + C4H5(106) C3H5(40) + C4H6(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.8+4.2+5.0
Arrhenius(A=(0.00309,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H2;Cd_rad/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = -10.46
! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_rad/Cd] for rate rule [C/H3/Cd\H_Cd\H2;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H5(106)=C3H5(40)+C4H6(30) 3.090e-03 4.340 7.700
1160. C4H5(36) + C3H6(18) C3H5(40) + C4H6(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.8+5.6+6.1
Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -21.65
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C3H6(18)=C3H5(40)+C4H6(30) 6.660e-03 4.340 0.100
1161. C3H5(40) + C4H6(30) C7H11(414) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.8+4.2+4.9
Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.41, Ea=(55.8564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -4.57
S298 (cal/mol*K) = -27.44
G298 (kcal/mol) = 3.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(414); C3H5(40), C7H11(414); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H6(30)=C7H11(414) 2.800e+04 2.410 13.350
1162. C3H5(40) + C4H6(30) C7H11(415) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.0+5.1+5.7
Arrhenius(A=(49800,'cm^3/(mol*s)'), n=2.41, Ea=(36.861,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -9.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H11(415); C3H5(40), C7H11(415); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H6(30)=C7H11(415) 4.980e+04 2.410 8.810
1163. C7H11(416) C3H5(40) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.77
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -52.98
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(416), C4H6(30); C7H11(416), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(416)=C3H5(40)+C4H6(30) 1.000e+13 0.000 0.000
1164. C7H11(417) C3H5(40) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -47.18
S298 (cal/mol*K) = 24.63
G298 (kcal/mol) = -54.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(417), C4H6(30); C7H11(417), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(417)=C3H5(40)+C4H6(30) 2.000e+13 0.000 0.000
1165. C7H11(418) C3H5(40) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -60.62
S298 (cal/mol*K) = 17.21
G298 (kcal/mol) = -65.75
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(418), C4H6(30); C7H11(418), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(418)=C3H5(40)+C4H6(30) 1.000e+13 0.000 0.000
1166. C7H11(419) C3H5(40) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -61.83
S298 (cal/mol*K) = 21.01
G298 (kcal/mol) = -68.09
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(419), C4H6(30); C7H11(419), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(419)=C3H5(40)+C4H6(30) 2.000e+13 0.000 0.000
1167. C3H5(40) + C4H6(30) C7H11(420) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3-1.6+0.3+1.3
Arrhenius(A=(42.4065,'m^3/(mol*s)'), n=0.735, Ea=(104.537,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -26.03
S298 (cal/mol*K) = -42.61
G298 (kcal/mol) = -13.33
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H11(420); C3H5(40), C7H11(420); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;ene] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H6(30)=C7H11(420) 4.241e+07 0.735 24.985
1168. C3H5(40) + C4H6(30) C7H11(421) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = -36.25
G298 (kcal/mol) = 10.58
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H11(421); C3H5(40), C7H11(421); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db] ! Multiplied by reaction path degeneracy 8 C3H5(40)+C4H6(30)=C7H11(421) 5.536e+11 0.000 43.720
1169. C3H5(40) + C4H6(30) C7H11(422) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.8-0.6+1.0
Arrhenius(A=(5.536e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = -36.25
G298 (kcal/mol) = 10.58
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H6(30), C7H11(422); C3H5(40), C7H11(422); ! Estimated using template [db;doublebond] for rate rule [db_2H_HDe;mb_db_2H] ! Multiplied by reaction path degeneracy 8 C3H5(40)+C4H6(30)=C7H11(422) 5.536e+11 0.000 43.720
1170. C3H5(40) + C4H7(52) C3H4(356) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.7+5.9+6.0
Arrhenius(A=(1.86937e+06,'m^3/(mol*s)'), n=0, Ea=(11.4014,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad]""")
H298 (kcal/mol) = -27.01
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = -26.83
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C3H5(40), C3H4(356); ! Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad] C3H5(40)+C4H7(52)=C3H4(356)+C4H8(27) 1.869e+12 0.000 2.725
1171. C3H5(40) + C4H7(52) C3H6(18) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.6+4.1+4.3
Arrhenius(A=(8.43e+10,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]""")
H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -30.40
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H5(40), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad] C3H5(40)+C4H7(52)=C3H6(18)+C4H6(140) 8.430e+10 0.000 6.000
1172. C3H6(21) + C4H6(54) C3H5(40) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -6.14
G298 (kcal/mol) = -66.18
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H5(40); C3H6(21), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H6(54)=C3H5(40)+C4H7(52) 2.151e+11 0.608 0.456
1173. C3H6(20) + C4H6(54) C3H5(40) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.80
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H5(40); C3H6(20), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H6(54)=C3H5(40)+C4H7(52) 1.668e+13 -0.192 -0.001
1174. C3H6(21) + C4H6(105) C3H5(40) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -84.41
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -80.48
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H5(40); C3H6(21), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C4H6(105)=C3H5(40)+C4H7(52) 2.584e+13 -0.140 1.200
1175. C3H6(20) + C4H6(105) C3H5(40) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -81.76
S298 (cal/mol*K) = -15.68
G298 (kcal/mol) = -77.09
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H5(40); C3H6(20), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C4H6(105)=C3H5(40)+C4H7(52) 4.560e+14 -0.700 0.000
1176. C3H4(41) + C4H8(57) C3H5(40) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C4H8(57)=C3H5(40)+C4H7(52) 2.584e+13 -0.140 1.200
1177. C3H4(41) + C4H8(144) C3H5(40) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -82.05
S298 (cal/mol*K) = -17.47
G298 (kcal/mol) = -76.85
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+C4H8(144)=C3H5(40)+C4H7(52) 9.120e+14 -0.700 0.000
1178. C3H6(18) + C4H6(105) C3H5(40) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.8+5.6+6.1
Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -14.70
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H6(105)=C3H5(40)+C4H7(52) 6.660e-03 4.340 0.100
1179. C3H4(41) + C4H8(27) C3H5(40) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.2+6.7
Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.51
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -17.45
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H4(41), C3H5(40); ! Estimated using template [C/H2/CdCs;Cd_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H8(27)=C3H5(40)+C4H7(52) 1.692e-02 4.340 -1.200
1180. C3H5(40) + C4H7(52) C7H12(423) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.8+4.1+4.8
Arrhenius(A=(0.0150618,'m^3/(mol*s)'), n=2.41, Ea=(50.5835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH]""")
H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = 12.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(423); C3H5(40), C7H12(423); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH] C3H5(40)+C4H7(52)=C7H12(423) 1.506e+04 2.410 12.090
1181. C3H5(40) + C4H7(52) C7H12(424) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.1+4.8
Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")
H298 (kcal/mol) = 4.17
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 10.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(424); C3H5(40), C7H12(424); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C3H5(40)+C4H7(52)=C7H12(424) 8.503e+03 2.519 12.779
1182. C3H5(40) + C4H7(52) C7H12(425) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.1+3.3+4.1
Arrhenius(A=(0.00262357,'m^3/(mol*s)'), n=2.41, Ea=(49.5799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH]""")
H298 (kcal/mol) = 6.04
S298 (cal/mol*K) = -28.76
G298 (kcal/mol) = 14.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(425); C3H5(40), C7H12(425); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdCsH] C3H5(40)+C4H7(52)=C7H12(425) 2.624e+03 2.410 11.850
1183. C3H5(40) + C4H7(52) C7H12(426) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.2+3.4+4.1
Arrhenius(A=(0.00188149,'m^3/(mol*s)'), n=2.445, Ea=(46.6462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdCsH]""")
H298 (kcal/mol) = 4.83
S298 (cal/mol*K) = -24.96
G298 (kcal/mol) = 12.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(426); C3H5(40), C7H12(426); ! Estimated using an average for rate rule [Cd_R;CsJ-CdCsH] C3H5(40)+C4H7(52)=C7H12(426) 1.881e+03 2.445 11.149
1184. C7H12(427) C3H5(40) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.36
S298 (cal/mol*K) = 10.56
G298 (kcal/mol) = -72.51
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(427), C4H7(52); C7H12(427), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(427)=C3H5(40)+C4H7(52) 1.000e+13 0.000 0.000
1185. C7H12(428) C3H5(40) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -70.57
S298 (cal/mol*K) = 14.36
G298 (kcal/mol) = -74.85
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(428), C4H7(52); C7H12(428), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H12(428)=C3H5(40)+C4H7(52) 2.000e+13 0.000 0.000
1186. C7H12(429) C3H5(40) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.37
S298 (cal/mol*K) = 15.12
G298 (kcal/mol) = -75.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(429), C4H7(52); C7H12(429), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H12(429)=C3H5(40)+C4H7(52) 2.000e+13 0.000 0.000
1187. C7H12(430) C3H5(40) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -72.58
S298 (cal/mol*K) = 18.92
G298 (kcal/mol) = -78.22
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(430), C4H7(52); C7H12(430), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C7H12(430)=C3H5(40)+C4H7(52) 4.000e+13 0.000 0.000
1188. C3H5(40) + C4H7(52) C7H12(431) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.0+7.0
Arrhenius(A=(3.42491e+07,'m^3/(mol*s)'), n=-0.175, Ea=(-0.81588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd]""")
H298 (kcal/mol) = -60.36
S298 (cal/mol*K) = -35.20
G298 (kcal/mol) = -49.88
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(431); C3H5(40), C7H12(431); ! Estimated using template [C_sec_rad;C_rad/H2/Cd] for rate rule [C_rad/H/CdCs;C_rad/H2/Cd] C3H5(40)+C4H7(52)=C7H12(431) 3.425e+13 -0.175 -0.195
1189. C3H5(40) + C4H7(52) C7H12(432) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 8.93
S298 (cal/mol*K) = -34.16
G298 (kcal/mol) = 19.11
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H12(432); C3H5(40), C7H12(432); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H7(52)=C7H12(432) 2.768e+11 0.000 43.720
1190. C3H5(40) + C4H7(52) C7H12(433) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 8.93
S298 (cal/mol*K) = -34.16
G298 (kcal/mol) = 19.11
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H12(433); C3H5(40), C7H12(433); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C4H7(52)=C7H12(433) 2.768e+11 0.000 43.720
1191. C3H5(40) + C4H7(52) C4H8(43) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.6+4.1+4.3
Arrhenius(A=(8.43e+10,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]""")
H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = -29.17
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad] C3H5(40)+C4H7(52)=C4H8(43)+C3H4(356) 8.430e+10 0.000 6.000
1192. C3H4(41) + C4H8(145) C3H5(40) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -17.14
G298 (kcal/mol) = -79.60
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H8(145)=C3H5(40)+C4H7(52) 2.420e+12 0.000 0.000
1193. C3H6(18) + C4H6(143) C3H5(40) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.6+5.4+5.9
Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74
! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_rad/NonDeC] for rate rule [C/H3/Cd\H_Cd\H2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C4H6(143)=C3H5(40)+C4H7(52) 3.780e-03 4.340 -0.200
1194. C4H8(43) + C3H4(41) C3H5(40) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.9+6.4
Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -15.11
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H4(41), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H4(41)=C3H5(40)+C4H7(52) 1.332e-02 4.340 0.100
1195. C3H5(40) + C4H7(52) C7H12(434) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.1+4.8
Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")
H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = -25.65
G298 (kcal/mol) = 13.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(434); C3H5(40), C7H12(434); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C3H5(40)+C4H7(52)=C7H12(434) 8.503e+03 2.519 12.779
1196. C3H5(40) + C4H7(52) C7H12(435) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.8+4.1+4.8
Arrhenius(A=(0.0150618,'m^3/(mol*s)'), n=2.41, Ea=(50.5835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH]""")
H298 (kcal/mol) = 4.29
S298 (cal/mol*K) = -26.91
G298 (kcal/mol) = 12.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(435); C3H5(40), C7H12(435); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH] C3H5(40)+C4H7(52)=C7H12(435) 1.506e+04 2.410 12.090
1197. C3H5(40) + C4H7(52) C7H12(436) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.1+4.8
Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")
H298 (kcal/mol) = 3.88
S298 (cal/mol*K) = -23.11
G298 (kcal/mol) = 10.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H12(436); C3H5(40), C7H12(436); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C3H5(40)+C4H7(52)=C7H12(436) 8.503e+03 2.519 12.779
1198. C7H12(437) C3H5(40) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.37
S298 (cal/mol*K) = 15.42
G298 (kcal/mol) = -75.97
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(437), C4H7(52); C7H12(437), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H12(437)=C3H5(40)+C4H7(52) 1.000e+13 0.000 0.000
1199. C7H12(438) C3H5(40) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -72.58
S298 (cal/mol*K) = 19.22
G298 (kcal/mol) = -78.31
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H12(438), C4H7(52); C7H12(438), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H12(438)=C3H5(40)+C4H7(52) 2.000e+13 0.000 0.000
1200. C3H5(40) + C4H7(52) C7H12(439) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 9.34
S298 (cal/mol*K) = -37.57
G298 (kcal/mol) = 20.54
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H12(439); C3H5(40), C7H12(439); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_HNd] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H7(52)=C7H12(439) 1.384e+11 0.000 43.720
1201. C3H5(40) + C4H7(52) C7H12(440) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 9.34
S298 (cal/mol*K) = -37.57
G298 (kcal/mol) = 20.54
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C4H7(52), C7H12(440); C3H5(40), C7H12(440); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C4H7(52)=C7H12(440) 1.384e+11 0.000 43.720
1202. C3H5(40) + C4H7(52) C7H12(78) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.0+7.0
Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd]""")
H298 (kcal/mol) = -61.31
S298 (cal/mol*K) = -33.35
G298 (kcal/mol) = -51.38
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H12(78); C3H5(40), C7H12(78); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] C3H5(40)+C4H7(52)=C7H12(78) 1.020e+13 0.000 -0.260
1203. C3H5(40) + C3H6(21) C3H5(40) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.5+6.6
Arrhenius(A=(8.3513e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H5(40); C3H6(21), C3H6(18); ! Estimated using an average for rate rule [C_rad/H2/Cd;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C3H6(21)=C3H5(40)+C3H6(18) 8.351e+12 -0.070 1.122
1204. C3H5(40) + C3H6(20) C3H5(40) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H5(40); C3H6(20), C3H6(18); ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H5(40)+C3H6(20)=C3H5(40)+C3H6(18) 6.870e+13 -0.350 -0.130
1205. C3H5(32) + C3H6(21) C3H5(40) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -87.84
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H5(40); C3H6(21), C3H6(18); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H5(32)+C3H6(21)=C3H5(40)+C3H6(18) 2.584e+13 -0.140 1.200
1206. C3H5(32) + C3H6(20) C3H5(40) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -13.14
G298 (kcal/mol) = -84.45
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H5(40); C3H6(20), C3H6(18); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H6(20)=C3H5(40)+C3H6(18) 4.560e+14 -0.700 0.000
1207. C3H4(41) + C3H7(14) C3H5(40) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.51
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = -68.71
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H7(14), C3H6(18); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H7(14)=C3H5(40)+C3H6(18) 2.420e+12 0.000 0.000
1208. C3H4(41) + C3H7(19) C3H5(40) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -68.86
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -66.14
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H7(19), C3H6(18); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H4(41)+C3H7(19)=C3H5(40)+C3H6(18) 9.120e+14 -0.700 0.000
1209. C3H5(40) + C3H6(18) C6H11(441) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+2.0+3.4+4.2
Arrhenius(A=(137,'cm^3/(mol*s)','*|/',2), n=2.84, Ea=(12.2,'kcal/mol','+|-',1), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 6 allyl + propene_2 <=> methylpentenyl in R_Addition_MultipleBond/training""")
H298 (kcal/mol) = -8.61
S298 (cal/mol*K) = -32.38
G298 (kcal/mol) = 1.04
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(441); C3H5(40), C6H11(441); ! Matched reaction 6 allyl + propene_2 <=> methylpentenyl in R_Addition_MultipleBond/training C3H5(40)+C3H6(18)=C6H11(441) 1.370e+02 2.840 12.200
1210. C3H5(40) + C3H6(18) C6H11(442) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+2.4+3.6+4.3
Arrhenius(A=(1560,'cm^3/(mol*s)','*|/',2), n=2.53, Ea=(11,'kcal/mol','+|-',1), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 5 allyl + propene_1 <=> hex1en5yl in R_Addition_MultipleBond/training""")
H298 (kcal/mol) = -9.02
S298 (cal/mol*K) = -28.28
G298 (kcal/mol) = -0.59
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H11(442); C3H5(40), C6H11(442); ! Matched reaction 5 allyl + propene_1 <=> hex1en5yl in R_Addition_MultipleBond/training C3H5(40)+C3H6(18)=C6H11(442) 1.560e+03 2.530 11.000
1211. C6H11(443) C3H5(40) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = 18.05
G298 (kcal/mol) = -61.55
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(443), C3H6(18); C6H11(443), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(443)=C3H5(40)+C3H6(18) 1.000e+13 0.000 0.000
1212. C6H11(444) C3H5(40) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -57.38
S298 (cal/mol*K) = 21.85
G298 (kcal/mol) = -63.89
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(444), C3H6(18); C6H11(444), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(444)=C3H5(40)+C3H6(18) 2.000e+13 0.000 0.000
1213. C6H11(445) C3H5(40) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -57.38
S298 (cal/mol*K) = 22.15
G298 (kcal/mol) = -63.98
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(445), C3H6(18); C6H11(445), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H11(445)=C3H5(40)+C3H6(18) 1.000e+13 0.000 0.000
1214. C6H11(446) C3H5(40) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -58.59
S298 (cal/mol*K) = 25.94
G298 (kcal/mol) = -66.33
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H11(446), C3H6(18); C6H11(446), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H11(446)=C3H5(40)+C3H6(18) 2.000e+13 0.000 0.000
1215. C3H5(40) + C3H6(18) C6H11(447) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -4.26
S298 (cal/mol*K) = -41.19
G298 (kcal/mol) = 8.01
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H11(447); C3H5(40), C6H11(447); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C3H6(18)=C6H11(447) 2.768e+11 0.000 43.720
1216. C3H5(40) + C3H6(18) C6H11(160) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-4.1-0.9+0.7
Arrhenius(A=(2.768e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -4.26
S298 (cal/mol*K) = -41.19
G298 (kcal/mol) = 8.01
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H6(18), C6H11(160); C3H5(40), C6H11(160); ! Estimated using template [db;doublebond] for rate rule [db_2H_HNd;mb_db_2H] ! Multiplied by reaction path degeneracy 4 C3H5(40)+C3H6(18)=C6H11(160) 2.768e+11 0.000 43.720
1217. C3H5(40) + C3H7(19) CCC(10) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.3+5.8+6.0
Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad]""")
H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -37.96
! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad] C3H5(40)+C3H7(19)=CCC(10)+C3H4(356) 4.580e+12 0.000 6.000
1218. C3H6(20) + C3H6(21) C3H5(40) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -80.91
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = -76.72
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(20)+C3H6(21)=C3H5(40)+C3H7(19) 2.151e+11 0.608 0.456
1219. C3H6(20) + C3H6(20) C3H5(40) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -78.26
S298 (cal/mol*K) = -16.54
G298 (kcal/mol) = -73.34
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H6(20), C3H5(40); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C3H6(20)=C3H5(40)+C3H7(19) 1.668e+13 -0.192 -0.001
1220. C3H4(41) + CCC(10) C3H5(40) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.4+5.6+6.3
Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.15
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -6.32
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H4(41), C3H5(40); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Cd_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+CCC(10)=C3H5(40)+C3H7(19) 1.020e+03 3.100 8.820
1221. C3H5(40) + C3H7(19) C6H12(448) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.4+4.1+4.6
Arrhenius(A=(0.00116219,'m^3/(mol*s)'), n=2.41, Ea=(16.8889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH]""")
H298 (kcal/mol) = -6.77
S298 (cal/mol*K) = -34.86
G298 (kcal/mol) = 3.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H12(448); C3H5(40), C6H12(448); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsCsH] C3H5(40)+C3H7(19)=C6H12(448) 1.162e+03 2.410 4.037
1222. C3H5(40) + C3H7(19) C6H12(449) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.7+4.4+4.8
Arrhenius(A=(0.00462615,'m^3/(mol*s)'), n=2.29083, Ea=(15.6905,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsCsH]""")
H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = 1.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H12(449); C3H5(40), C6H12(449); ! Estimated using an average for rate rule [Cd_R;CsJ-CsCsH] C3H5(40)+C3H7(19)=C6H12(449) 4.626e+03 2.291 3.750
1223. C3H5(40) + C3H7(19) C6H12(450) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+7.0+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H2/Cd]""")
H298 (kcal/mol) = -73.97
S298 (cal/mol*K) = -41.30
G298 (kcal/mol) = -61.67
! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H12(450); C3H5(40), C6H12(450); ! Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H2/Cd] C3H5(40)+C3H7(19)=C6H12(450) 1.150e+14 -0.350 -0.130
1224. C3H6(21) + C3H3(309) C#CC(38) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.5+6.6
Arrhenius(A=(6.63981e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(4.28442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -69.21
S298 (cal/mol*K) = -9.57
G298 (kcal/mol) = -66.36
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H5(40); C3H6(21), C#CC(38); ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/Ct;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C3H3(309)=C#CC(38)+C3H5(40) 6.640e+12 -0.047 1.024
1225. C3H6(20) + C3H3(309) C#CC(38) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -66.56
S298 (cal/mol*K) = -12.04
G298 (kcal/mol) = -62.98
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H5(40); C3H6(20), C#CC(38); ! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Ct;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C3H3(309)=C#CC(38)+C3H5(40) 3.451e+13 -0.233 -0.043
1226. C3H5(32) + C3H4(41) C#CC(38) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -71.96
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -69.03
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H5(32), C#CC(38); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C3H5(32)+C3H4(41)=C#CC(38)+C3H5(40) 3.224e+06 1.902 -1.131
1227. C3H4(41) + C3H5(39) C#CC(38) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.76
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -66.70
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H5(39), C#CC(38); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H5(39)=C#CC(38)+C3H5(40) 6.447e+06 1.902 -1.131
1229. C3H6(18) + C3H3(310) C#CC(38) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.7+6.3
Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -43.35
! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H3(310)=C#CC(38)+C3H5(40) 5.452e-01 3.926 3.573
1230. C#CC(38) + C3H5(40) C6H9(451) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.1+4.6+5.5
Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")
H298 (kcal/mol) = -8.97
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 0.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(451); C3H5(40), C6H9(451); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C#CC(38)+C3H5(40)=C6H9(451) 1.460e+05 2.410 15.090
1231. C#CC(38) + C3H5(40) C6H9(452) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.2+4.5+5.2
Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(12.3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 34 C3H4-2 + allyl <=> C6H9-3 in R_Addition_MultipleBond/training""")
H298 (kcal/mol) = -10.59
S298 (cal/mol*K) = -29.57
G298 (kcal/mol) = -1.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H9(452); C3H5(40), C6H9(452); ! Matched reaction 34 C3H4-2 + allyl <=> C6H9-3 in R_Addition_MultipleBond/training C#CC(38)+C3H5(40)=C6H9(452) 2.670e+05 2.150 12.300
1232. C6H9(453) C#CC(38) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.30
S298 (cal/mol*K) = 19.36
G298 (kcal/mol) = -60.07
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(453), C#CC(38); C6H9(453), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(453)=C#CC(38)+C3H5(40) 1.000e+13 0.000 0.000
1233. C6H9(454) C#CC(38) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.96
S298 (cal/mol*K) = 23.16
G298 (kcal/mol) = -61.86
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(454), C#CC(38); C6H9(454), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(454)=C#CC(38)+C3H5(40) 2.000e+13 0.000 0.000
1234. C6H9(455) C#CC(38) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.92
S298 (cal/mol*K) = 20.81
G298 (kcal/mol) = -62.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(455), C#CC(38); C6H9(455), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(455)=C#CC(38)+C3H5(40) 1.000e+13 0.000 0.000
1235. C6H9(456) C#CC(38) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -57.58
S298 (cal/mol*K) = 24.61
G298 (kcal/mol) = -64.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(456), C#CC(38); C6H9(456), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(456)=C#CC(38)+C3H5(40) 2.000e+13 0.000 0.000
1237. C3H6(21) + C3H4(357) C3H5(40) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -65.77
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(40); C3H6(21), C3H5(39); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C3H4(357)=C3H5(40)+C3H5(39) 2.151e+11 0.608 0.456
1238. C3H6(20) + C3H4(357) C3H5(40) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -9.99
G298 (kcal/mol) = -62.39
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H5(40); C3H6(20), C3H5(39); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C3H4(357)=C3H5(40)+C3H5(39) 1.668e+13 -0.192 -0.001
1239. C3H4(42) + C3H6(21) C3H5(40) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -91.01
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -87.84
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(40); C3H6(21), C3H5(39); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C3H6(21)=C3H5(40)+C3H5(39) 2.151e+11 0.608 0.456
1240. C3H4(42) + C3H6(20) C3H5(40) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -88.36
S298 (cal/mol*K) = -13.14
G298 (kcal/mol) = -84.45
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H5(40); C3H6(20), C3H5(39); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H6(20)=C3H5(40)+C3H5(39) 1.668e+13 -0.192 -0.001
1241. C3H4(42) + C3H6(18) C3H5(40) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.7+6.3
Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C3H6(18), C3H5(40); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H6(18)=C3H5(40)+C3H5(39) 5.452e-01 3.926 3.573
1242. C3H4(41) + C3H6(18) C3H5(40) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad]""")
H298 (kcal/mol) = 4.40
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = 5.03
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C3H4(41), C3H5(40); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_pri_rad] C3H4(41)+C3H6(18)=C3H5(40)+C3H5(39) 8.420e-01 3.500 9.670
1243. C3H5(40) + C3H5(39) C6H10(457) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.6+5.1+5.5
Arrhenius(A=(0.00517693,'m^3/(mol*s)'), n=2.41, Ea=(7.35382,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs]""")
H298 (kcal/mol) = -18.78
S298 (cal/mol*K) = -32.34
G298 (kcal/mol) = -9.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H10(457); C3H5(40), C6H10(457); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-Cs] C3H5(40)+C3H5(39)=C6H10(457) 5.177e+03 2.410 1.758
1244. C3H5(40) + C3H5(39) C6H10(458) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.5+5.1+5.5
Arrhenius(A=(0.00694404,'m^3/(mol*s)'), n=2.41, Ea=(11.8568,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-Cs]""")
H298 (kcal/mol) = -20.44
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = -11.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H10(458); C3H5(40), C6H10(458); ! Estimated using an average for rate rule [Cd_R;CdsJ-Cs] C3H5(40)+C3H5(39)=C6H10(458) 6.944e+03 2.410 2.834
1245. C3H5(40) + C3H5(39) C6H10(459) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(4.76526e+07,'m^3/(mol*s)'), n=-0.065625, Ea=(-0.080542,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_rad/H2/Cd] for rate rule [Cd_rad/NonDe;C_rad/H2/Cd]""")
H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -38.75
G298 (kcal/mol) = -73.79
! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C6H10(459); C3H5(40), C6H10(459); ! Estimated using template [Y_rad;C_rad/H2/Cd] for rate rule [Cd_rad/NonDe;C_rad/H2/Cd] C3H5(40)+C3H5(39)=C6H10(459) 4.765e+13 -0.066 -0.019
1247. C3H4(41) + C3H6(21) C3H5(40) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -84.41
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -80.48
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H6(21)=C3H5(40)+C3H5(40) 2.584e+13 -0.140 1.200
1248. C3H4(41) + C3H6(20) C3H5(40) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -81.76
S298 (cal/mol*K) = -15.68
G298 (kcal/mol) = -77.09
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H5(40); C3H6(20), C3H5(40); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C3H6(20)=C3H5(40)+C3H5(40) 4.560e+14 -0.700 0.000
1249. C3H4(41) + C3H6(18) C3H5(40) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.8+5.6+6.1
Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -14.70
! Template reaction: H_Abstraction ! Flux pairs: C3H4(41), C3H5(40); C3H6(18), C3H5(40); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C3H6(18)=C3H5(40)+C3H5(40) 6.660e-03 4.340 0.100
1250. C3H5(40) + C3H5(40) C6H10(460) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.8+4.1+4.8
Arrhenius(A=(0.0150618,'m^3/(mol*s)'), n=2.41, Ea=(50.5835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH]""")
H298 (kcal/mol) = 4.29
S298 (cal/mol*K) = -26.91
G298 (kcal/mol) = 12.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H10(460); C3H5(40), C6H10(460); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CdHH] C3H5(40)+C3H5(40)=C6H10(460) 1.506e+04 2.410 12.090
1251. C3H5(40) + C3H5(40) C6H10(461) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.1+4.8
Arrhenius(A=(0.00850306,'m^3/(mol*s)'), n=2.51889, Ea=(53.4665,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CdHH]""")
H298 (kcal/mol) = 3.88
S298 (cal/mol*K) = -23.11
G298 (kcal/mol) = 10.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H10(461); C3H5(40), C6H10(461); ! Estimated using an average for rate rule [Cd_R;CsJ-CdHH] C3H5(40)+C3H5(40)=C6H10(461) 8.503e+03 2.519 12.779
1252. C6H10(462) C3H5(40) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.07
S298 (cal/mol*K) = 14.26
G298 (kcal/mol) = -73.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(462), C3H5(40); C6H10(462), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(462)=C3H5(40)+C3H5(40) 1.000e+13 0.000 0.000
1253. C6H10(463) C3H5(40) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -70.28
S298 (cal/mol*K) = 16.68
G298 (kcal/mol) = -75.25
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(463), C3H5(40); C6H10(463), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H10(463)=C3H5(40)+C3H5(40) 2.000e+13 0.000 0.000
1254. C6H10(464) C3H5(40) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -71.49
S298 (cal/mol*K) = 21.85
G298 (kcal/mol) = -78.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(464), C3H5(40); C6H10(464), C3H5(40); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C6H10(464)=C3H5(40)+C3H5(40) 4.000e+13 0.000 0.000
1255. C3H5(40) + C3H5(40) C6H10(72) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.0+7.0
Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd]""")
H298 (kcal/mol) = -61.31
S298 (cal/mol*K) = -34.72
G298 (kcal/mol) = -50.97
! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C6H10(72); C3H5(40), C6H10(72); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] C3H5(40)+C3H5(40)=C6H10(72) 1.020e+13 0.000 -0.260
1256. C3H5(40) + C3H5(40) C6H10(465) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 8.64
S298 (cal/mol*K) = -37.10
G298 (kcal/mol) = 19.70
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H5(40), C6H10(465); C3H5(40), C6H10(465); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H5(40)=C6H10(465) 1.384e+11 0.000 43.720
1257. C3H5(40) + C3H5(40) C6H10(466) 2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0-4.4-1.2+0.4
Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 8.64
S298 (cal/mol*K) = -37.10
G298 (kcal/mol) = 19.70
! Template reaction: 2+2_cycloaddition_Cd ! Flux pairs: C3H5(40), C6H10(466); C3H5(40), C6H10(466); ! Estimated using template [db;doublebond] for rate rule [db_2H;mb_db_2H] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H5(40)=C6H10(466) 1.384e+11 0.000 43.720
1259. C3H5(39) + CH2(7) CH3(4) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -73.49
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -71.28
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(39), C3H4(356); ! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+CH2(7)=CH3(4)+C3H4(356) 9.030e+13 0.000 0.000
1260. C3H5(40) + CH2(7) CH3(4) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+4.8+4.8+4.8
Arrhenius(A=(63558.2,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Csrad] + [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Csrad]""")
H298 (kcal/mol) = -52.69
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -51.54
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H5(40), C3H4(356); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Csrad] + [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Csrad] C3H5(40)+CH2(7)=CH3(4)+C3H4(356) 6.356e+10 0.000 0.000
1262. CH3(4) + C3H4(356) C4H7(53) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.4+5.9
Arrhenius(A=(45200,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-HHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -24.83
S298 (cal/mol*K) = -29.42
G298 (kcal/mol) = -16.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(53); C3H4(356), C4H7(53); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 CH3(4)+C3H4(356)=C4H7(53) 4.520e+04 2.410 6.200
1263. CH3(4) + C3H4(356) C4H7(467) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.4+5.4+6.0
Arrhenius(A=(78000,'cm^3/(mol*s)'), n=2.41, Ea=(32.4678,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-HHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -49.32
S298 (cal/mol*K) = -35.23
G298 (kcal/mol) = -38.82
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H7(467); C3H4(356), C4H7(467); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-HHH] ! Multiplied by reaction path degeneracy 2 CH3(4)+C3H4(356)=C4H7(467) 7.800e+04 2.410 7.760
1264. C3H5(39) + C2H4(9) C2H5(5) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(3.21609e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -61.09
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(39), C3H4(356); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H5(39)+C2H4(9)=C2H5(5)+C3H4(356) 3.216e+12 0.246 -0.224
1265. C3H5(40) + C2H4(9) C2H5(5) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+6.0+6.2
Arrhenius(A=(7.24016e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H5(40), C3H4(356); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C2H4(9)=C2H5(5)+C3H4(356) 7.240e+12 0.000 6.000
1267. C2H5(5) + C3H4(356) C5H9(468) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.7+4.5+5.0
Arrhenius(A=(4580,'cm^3/(mol*s)'), n=2.41, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -13.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(468); C3H4(356), C5H9(468); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C3H4(356)=C5H9(468) 4.580e+03 2.410 5.630
1268. C2H5(5) + C3H4(356) C5H9(469) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.6+4.5+5.1
Arrhenius(A=(7920,'cm^3/(mol*s)'), n=2.41, Ea=(30.083,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -38.93
G298 (kcal/mol) = -36.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H9(469); C3H4(356), C5H9(469); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C3H4(356)=C5H9(469) 7.920e+03 2.410 7.190
1271. C5H8(470) C2H4(8) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.29
S298 (cal/mol*K) = 28.11
G298 (kcal/mol) = -25.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(470), C2H4(8); C5H8(470), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(470)=C2H4(8)+C3H4(356) 1.000e+13 0.000 0.000
1272. C5H8(471) C2H4(8) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.61
S298 (cal/mol*K) = 22.68
G298 (kcal/mol) = -48.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H8(471), C2H4(8); C5H8(471), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H8(471)=C2H4(8)+C3H4(356) 1.000e+13 0.000 0.000
1273. C3H5(39) + C3H6(20) C3H7(14) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -61.17
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -57.70
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(39), C3H4(356); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H6(20)=C3H7(14)+C3H4(356) 1.608e+12 0.246 -0.224
1274. C3H5(40) + C3H6(20) C3H7(14) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -37.96
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H5(40), C3H4(356); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H5(40)+C3H6(20)=C3H7(14)+C3H4(356) 3.620e+12 0.000 6.000
1275. C3H5(39) + C3H6(21) C3H7(14) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -61.09
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H5(39)+C3H6(21)=C3H7(14)+C3H4(356) 1.380e+14 -0.350 0.000
1276. C3H5(40) + C3H6(21) C3H7(14) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.0+5.4+5.6
Arrhenius(A=(1.928e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -41.35
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H6(21)=C3H7(14)+C3H4(356) 1.928e+12 0.000 6.000
1277. C3H7(14) + C3H4(356) CCC(10) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.1+5.3+6.0
Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -13.04
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C3H4(356)=CCC(10)+C3H3(309) 2.180e-02 4.340 5.900
1278. C3H7(14) + C3H4(356) C6H11(472) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.7+4.5+5.0
Arrhenius(A=(4580,'cm^3/(mol*s)'), n=2.41, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -13.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(472); C3H4(356), C6H11(472); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H4(356)=C6H11(472) 4.580e+03 2.410 5.630
1279. C3H7(14) + C3H4(356) C6H11(473) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.6+4.5+5.1
Arrhenius(A=(7920,'cm^3/(mol*s)'), n=2.41, Ea=(30.083,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -38.93
G298 (kcal/mol) = -36.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H11(473); C3H4(356), C6H11(473); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H4(356)=C6H11(473) 7.920e+03 2.410 7.190
1280. C3H5(39) + C2H2(26) C2H3(13) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(3.21609e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -71.79
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H4(356); C3H5(39), C2H3(13); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H5(39)+C2H2(26)=C2H3(13)+C3H4(356) 3.216e+12 0.246 -0.224
1281. C3H5(40) + C2H2(26) C2H3(13) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+6.0+6.2
Arrhenius(A=(7.24016e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -52.05
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H4(356); C3H5(40), C2H3(13); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C2H2(26)=C2H3(13)+C3H4(356) 7.240e+12 0.000 6.000
1283. C2H3(13) + C3H4(356) C5H7(474) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.2+5.8+6.2
Arrhenius(A=(30800,'cm^3/(mol*s)'), n=2.41, Ea=(9.91608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.03
S298 (cal/mol*K) = -31.91
G298 (kcal/mol) = -26.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(474); C3H4(356), C5H7(474); ! Exact match found for rate rule [Cds-HH_Ca;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H4(356)=C5H7(474) 3.080e+04 2.410 2.370
1284. C2H3(13) + C3H4(356) C5H7(475) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.1+5.8+6.3
Arrhenius(A=(53400,'cm^3/(mol*s)'), n=2.41, Ea=(16.4431,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.26
S298 (cal/mol*K) = -41.60
G298 (kcal/mol) = -51.86
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H7(475); C3H4(356), C5H7(475); ! Exact match found for rate rule [Ca_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H4(356)=C5H7(475) 5.340e+04 2.410 3.930
1286. C5H6(476) C3H4(356) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.59
S298 (cal/mol*K) = 31.63
G298 (kcal/mol) = -22.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(476), C#C(25); C5H6(476), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(476)=C3H4(356)+C#C(25) 1.000e+13 0.000 0.000
1287. C5H6(477) C3H4(356) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = 21.93
G298 (kcal/mol) = -47.36
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H6(477), C#C(25); C5H6(477), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H6(477)=C3H4(356)+C#C(25) 1.000e+13 0.000 0.000
1288. C3H4(41) + C3H5(39) C3H5(32) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -44.32
S298 (cal/mol*K) = -7.94
G298 (kcal/mol) = -41.96
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H4(356); C3H5(39), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C3H5(39)=C3H5(32)+C3H4(356) 6.870e+13 -0.350 -0.130
1289. C3H5(40) + C3H4(41) C3H5(32) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.6+4.1+4.3
Arrhenius(A=(8.43e+10,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad]""")
H298 (kcal/mol) = -23.52
S298 (cal/mol*K) = -4.38
G298 (kcal/mol) = -22.22
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H4(356); C3H5(40), C3H5(32); ! Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad] C3H5(40)+C3H4(41)=C3H5(32)+C3H4(356) 8.430e+10 0.000 6.000
1291. C3H5(32) + C3H4(356) C6H9(478) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.2+5.8+6.2
Arrhenius(A=(30800,'cm^3/(mol*s)'), n=2.41, Ea=(9.91608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.03
S298 (cal/mol*K) = -31.91
G298 (kcal/mol) = -26.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(478); C3H4(356), C6H9(478); ! Exact match found for rate rule [Cds-HH_Ca;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H4(356)=C6H9(478) 3.080e+04 2.410 2.370
1292. C3H5(32) + C3H4(356) C6H9(479) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.1+5.8+6.3
Arrhenius(A=(53400,'cm^3/(mol*s)'), n=2.41, Ea=(16.4431,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.26
S298 (cal/mol*K) = -41.60
G298 (kcal/mol) = -51.86
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H9(479); C3H4(356), C6H9(479); ! Exact match found for rate rule [Ca_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H4(356)=C6H9(479) 5.340e+04 2.410 3.930
1293. C3H5(39) + C4H6(54) C3H4(356) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -34.91
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -35.62
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H4(356); C3H5(39), C4H7(28); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H6(54)=C3H4(356)+C4H7(28) 1.608e+12 0.246 -0.224
1294. C3H5(40) + C4H6(54) C3H4(356) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -14.11
S298 (cal/mol*K) = 5.93
G298 (kcal/mol) = -15.88
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H4(356); C3H5(40), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H5(40)+C4H6(54)=C3H4(356)+C4H7(28) 3.620e+12 0.000 6.000
1295. C4H6(34) + C3H5(39) C3H4(356) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -71.38
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H4(356); C3H5(39), C4H7(28); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C3H5(39)=C3H4(356)+C4H7(28) 4.560e+14 -0.700 0.000
1296. C4H6(34) + C3H5(40) C3H4(356) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -51.64
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H4(356); C3H5(40), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C4H6(34)+C3H5(40)=C3H4(356)+C4H7(28) 2.410e+12 0.000 6.000
1297. C4H8(16) + C3H3(309) C3H4(356) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -52.26
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C4H8(16)+C3H3(309)=C3H4(356)+C4H7(28) 4.840e+12 0.000 0.000
1298. C3H3(309) + C4H8(57) C3H4(356) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -7.92
G298 (kcal/mol) = -48.69
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H3(309)+C4H8(57)=C3H4(356)+C4H7(28) 4.560e+14 -0.700 0.000
1299. C3H4(356) + C4H7(28) C3H3(309) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.1+5.3+6.0
Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -13.45
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C3H4(356)+C4H7(28)=C3H3(309)+C4H8(27) 2.180e-02 4.340 5.900
1300. C3H4(356) + C4H7(28) C7H11(480) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.7+4.5+5.0
Arrhenius(A=(4580,'cm^3/(mol*s)'), n=2.41, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -13.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(480); C3H4(356), C7H11(480); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H4(356)+C4H7(28)=C7H11(480) 4.580e+03 2.410 5.630
1301. C3H4(356) + C4H7(28) C7H11(481) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.6+4.5+5.1
Arrhenius(A=(7920,'cm^3/(mol*s)'), n=2.41, Ea=(30.083,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -38.93
G298 (kcal/mol) = -36.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H11(481); C3H4(356), C7H11(481); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C3H4(356)+C4H7(28)=C7H11(481) 7.920e+03 2.410 7.190
1302. C7H11(482) C3H4(356) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.41
S298 (cal/mol*K) = 28.92
G298 (kcal/mol) = -26.03
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(482), C4H7(28); C7H11(482), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(482)=C3H4(356)+C4H7(28) 1.000e+13 0.000 0.000
1303. C7H11(483) C3H4(356) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.73
S298 (cal/mol*K) = 23.50
G298 (kcal/mol) = -48.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(483), C4H7(28); C7H11(483), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(483)=C3H4(356)+C4H7(28) 1.000e+13 0.000 0.000
1304. C7H11(484) C3H4(356) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.07
S298 (cal/mol*K) = 32.79
G298 (kcal/mol) = -28.85
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(484), C4H7(28); C7H11(484), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(484)=C3H4(356)+C4H7(28) 1.000e+13 0.000 0.000
1305. C7H11(485) C3H4(356) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.94
S298 (cal/mol*K) = 27.36
G298 (kcal/mol) = -51.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(485), C4H7(28); C7H11(485), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(485)=C3H4(356)+C4H7(28) 1.000e+13 0.000 0.000
1306. C3H5(39) + C4H6(91) C4H7(50) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -68.72
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -65.25
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H6(91)=C4H7(50)+C3H4(356) 6.330e+14 -0.700 0.000
1307. C3H5(40) + C4H6(91) C4H7(50) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.3+5.8+6.0
Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad]""")
H298 (kcal/mol) = -47.92
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -45.51
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H5(40), C3H4(356); ! Exact match found for rate rule [C_rad/H/NonDeC;Cdpri_Csrad] C3H5(40)+C4H6(91)=C4H7(50)+C3H4(356) 4.580e+12 0.000 6.000
1308. C4H7(50) + C3H4(356) C3H3(309) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.1+5.3+6.0
Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -13.36
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C4H7(50)+C3H4(356)=C3H3(309)+CC1CC1(93) 2.180e-02 4.340 5.900
1309. C4H7(50) + C3H4(356) C7H11(486) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.7+4.5+5.0
Arrhenius(A=(4580,'cm^3/(mol*s)'), n=2.41, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -33.80
G298 (kcal/mol) = -13.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(486); C3H4(356), C7H11(486); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C3H4(356)=C7H11(486) 4.580e+03 2.410 5.630
1310. C4H7(50) + C3H4(356) C7H11(487) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.6+4.5+5.1
Arrhenius(A=(7920,'cm^3/(mol*s)'), n=2.41, Ea=(30.083,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -39.23
G298 (kcal/mol) = -36.09
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H11(487); C3H4(356), C7H11(487); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C4H7(50)+C3H4(356)=C7H11(487) 7.920e+03 2.410 7.190
1311. C4H5(36) + C3H5(39) C4H6(30) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -9.92
G298 (kcal/mol) = -70.97
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H4(356); C3H5(39), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C3H5(39)=C4H6(30)+C3H4(356) 4.560e+14 -0.700 0.000
1312. C4H5(36) + C3H5(40) C4H6(30) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -51.23
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H4(356); C3H5(40), C4H6(30); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C4H5(36)+C3H5(40)=C4H6(30)+C3H4(356) 2.410e+12 0.000 6.000
1315. C7H10(488) C4H6(30) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -8.48
S298 (cal/mol*K) = 31.07
G298 (kcal/mol) = -17.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(488), C4H6(30); C7H10(488), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(488)=C4H6(30)+C3H4(356) 1.000e+13 0.000 0.000
1316. C7H10(489) C4H6(30) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -32.50
S298 (cal/mol*K) = 25.67
G298 (kcal/mol) = -40.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(489), C4H6(30); C7H10(489), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(489)=C4H6(30)+C3H4(356) 1.000e+13 0.000 0.000
1317. C7H10(490) C4H6(30) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.24
S298 (cal/mol*K) = 29.19
G298 (kcal/mol) = -30.94
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(490), C4H6(30); C7H10(490), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(490)=C4H6(30)+C3H4(356) 1.000e+13 0.000 0.000
1318. C7H10(491) C4H6(30) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.35
S298 (cal/mol*K) = 22.05
G298 (kcal/mol) = -52.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(491), C4H6(30); C7H10(491), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(491)=C4H6(30)+C3H4(356) 1.000e+13 0.000 0.000
1319. C4H6(30) + C3H4(356) C7H10(492) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9-3.7-1.0+0.4
Arrhenius(A=(0.708,'cm^3/(mol*s)'), n=2.94, Ea=(121.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;allene_unsub] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -52.75
S298 (cal/mol*K) = -47.67
G298 (kcal/mol) = -38.55
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H10(492); C3H4(356), C7H10(492); ! Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;allene_unsub] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C3H4(356)=C7H10(492) 7.080e-01 2.940 29.000
1320. C3H5(39) + C4H6(54) C4H7(52) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -49.73
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H4(356); C3H5(39), C4H7(52); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H6(54)=C4H7(52)+C3H4(356) 1.608e+12 0.246 -0.224
1321. C3H5(40) + C4H6(54) C4H7(52) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -29.99
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H4(356); C3H5(40), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H5(40)+C4H6(54)=C4H7(52)+C3H4(356) 3.620e+12 0.000 6.000
1322. C3H5(39) + C4H6(105) C4H7(52) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -67.32
S298 (cal/mol*K) = -11.09
G298 (kcal/mol) = -64.02
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H4(356); C3H5(39), C4H7(52); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C4H6(105)=C4H7(52)+C3H4(356) 4.560e+14 -0.700 0.000
1323. C3H5(40) + C4H6(105) C4H7(52) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -46.52
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -44.28
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H4(356); C3H5(40), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C3H5(40)+C4H6(105)=C4H7(52)+C3H4(356) 2.410e+12 0.000 6.000
1324. C3H3(309) + C4H8(57) C4H7(52) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -67.06
S298 (cal/mol*K) = -14.31
G298 (kcal/mol) = -62.80
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H3(309)+C4H8(57)=C4H7(52)+C3H4(356) 2.584e+13 -0.140 1.200
1325. C3H3(309) + C4H8(144) C4H7(52) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -64.41
S298 (cal/mol*K) = -14.64
G298 (kcal/mol) = -60.05
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H3(309)+C4H8(144)=C4H7(52)+C3H4(356) 9.120e+14 -0.700 0.000
1326. C4H7(52) + C3H4(356) C3H3(309) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+2.5+4.4+5.5
Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 1.87
S298 (cal/mol*K) = 4.07
G298 (kcal/mol) = 0.66
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 4 C4H7(52)+C3H4(356)=C3H3(309)+C4H8(27) 6.760e-02 4.340 15.200
1327. C4H7(52) + C3H4(356) C7H11(493) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.5+3.8+4.5
Arrhenius(A=(8300,'cm^3/(mol*s)'), n=2.41, Ea=(51.254,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -9.44
S298 (cal/mol*K) = -29.80
G298 (kcal/mol) = -0.56
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(493); C3H4(356), C7H11(493); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H4(356)=C7H11(493) 8.300e+03 2.410 12.250
1328. C4H7(52) + C3H4(356) C7H11(494) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.4+3.8+4.6
Arrhenius(A=(14340,'cm^3/(mol*s)'), n=2.41, Ea=(57.781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CdCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.55
S298 (cal/mol*K) = -36.95
G298 (kcal/mol) = -22.54
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(494); C3H4(356), C7H11(494); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CdCsH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H4(356)=C7H11(494) 1.434e+04 2.410 13.810
1329. C7H11(495) C4H7(52) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -30.77
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -36.98
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(495), C4H7(52); C7H11(495), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(495)=C4H7(52)+C3H4(356) 1.000e+13 0.000 0.000
1330. C7H11(496) C4H7(52) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.09
S298 (cal/mol*K) = 15.40
G298 (kcal/mol) = -59.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(496), C4H7(52); C7H11(496), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(496)=C4H7(52)+C3H4(356) 1.000e+13 0.000 0.000
1331. C7H11(497) C4H7(52) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -32.43
S298 (cal/mol*K) = 25.38
G298 (kcal/mol) = -40.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(497), C4H7(52); C7H11(497), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(497)=C4H7(52)+C3H4(356) 2.000e+13 0.000 0.000
1332. C7H11(498) C4H7(52) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -56.30
S298 (cal/mol*K) = 19.96
G298 (kcal/mol) = -62.25
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(498), C4H7(52); C7H11(498), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H11(498)=C4H7(52)+C3H4(356) 2.000e+13 0.000 0.000
1333. C3H3(309) + C4H8(145) C4H7(52) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -67.06
S298 (cal/mol*K) = -14.31
G298 (kcal/mol) = -62.80
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H8(145)=C4H7(52)+C3H4(356) 2.420e+12 0.000 0.000
1334. C4H7(52) + C3H4(356) C4H8(43) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.9+4.7+5.8
Arrhenius(A=(0.1088,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_rad/H2/Cd] for rate rule [Cd_Cdd/H2;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -1.24
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -1.68
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(43); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;C_rad/H2/Cd] for rate rule [Cd_Cdd/H2;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 4 C4H7(52)+C3H4(356)=C4H8(43)+C3H3(309) 1.088e-01 4.340 14.500
1335. C4H7(52) + C3H4(356) C7H11(499) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+3.3+4.6+5.4
Arrhenius(A=(7920,'cm^3/(mol*s)'), n=2.65, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), comment="""Cds-HH_Ca;CsJ-CdHH from training reaction 42 Exact match found for rate rule [Cds-HH_Ca;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.39
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -2.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(499); C3H4(356), C7H11(499); ! Cds-HH_Ca;CsJ-CdHH from training reaction 42 ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H4(356)=C7H11(499) 7.920e+03 2.650 11.600
1336. C4H7(52) + C3H4(356) C7H11(500) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.3+4.7+5.5
Arrhenius(A=(84,'cm^3/(mol*s)'), n=3.27, Ea=(46.024,'kJ/mol'), T0=(1,'K'), comment="""Ca_Cds-HH;CsJ-CdHH from training reaction 30 Exact match found for rate rule [Ca_Cds-HH;CsJ-CdHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.41
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = -24.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H11(500); C3H4(356), C7H11(500); ! Ca_Cds-HH;CsJ-CdHH from training reaction 30 ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CdHH] ! Multiplied by reaction path degeneracy 2 C4H7(52)+C3H4(356)=C7H11(500) 8.400e+01 3.270 11.000
1337. C7H11(501) C4H7(52) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -32.43
S298 (cal/mol*K) = 25.68
G298 (kcal/mol) = -40.09
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(501), C4H7(52); C7H11(501), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(501)=C4H7(52)+C3H4(356) 1.000e+13 0.000 0.000
1338. C7H11(502) C4H7(52) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.30
S298 (cal/mol*K) = 20.26
G298 (kcal/mol) = -62.34
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(502), C4H7(52); C7H11(502), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(502)=C4H7(52)+C3H4(356) 1.000e+13 0.000 0.000
1341. C6H10(503) C3H6(18) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.58
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -26.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(503), C3H6(18); C6H10(503), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(503)=C3H6(18)+C3H4(356) 1.000e+13 0.000 0.000
1342. C6H10(504) C3H6(18) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.90
S298 (cal/mol*K) = 22.89
G298 (kcal/mol) = -48.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(504), C3H6(18); C6H10(504), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(504)=C3H6(18)+C3H4(356) 1.000e+13 0.000 0.000
1343. C6H10(505) C3H6(18) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.24
S298 (cal/mol*K) = 32.41
G298 (kcal/mol) = -28.90
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(505), C3H6(18); C6H10(505), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(505)=C3H6(18)+C3H4(356) 1.000e+13 0.000 0.000
1344. C6H10(506) C3H6(18) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.31
S298 (cal/mol*K) = 26.98
G298 (kcal/mol) = -50.35
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H10(506), C3H6(18); C6H10(506), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H10(506)=C3H6(18)+C3H4(356) 1.000e+13 0.000 0.000
1345. C3H5(39) + C3H6(20) C3H7(19) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -60.26
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(39), C3H4(356); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H6(20)=C3H7(19)+C3H4(356) 1.608e+12 0.246 -0.224
1346. C3H5(40) + C3H6(20) C3H7(19) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -40.53
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H5(40), C3H4(356); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H5(40)+C3H6(20)=C3H7(19)+C3H4(356) 3.620e+12 0.000 6.000
1347. C3H7(19) + C3H4(356) CCC(10) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.2+5.4+6.1
Arrhenius(A=(0.02524,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_rad/H/NonDeC] for rate rule [Cd_Cdd/H2;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -11.49
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -10.48
! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;C_rad/H/NonDeC] for rate rule [Cd_Cdd/H2;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 4 C3H7(19)+C3H4(356)=CCC(10)+C3H3(309) 2.524e-02 4.340 5.700
1348. C3H7(19) + C3H4(356) C6H11(507) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.8+4.6+5.0
Arrhenius(A=(3680,'cm^3/(mol*s)'), n=2.41, Ea=(18.5351,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.05
S298 (cal/mol*K) = -35.90
G298 (kcal/mol) = -12.35
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(507); C3H4(356), C6H11(507); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C3H4(356)=C6H11(507) 3.680e+03 2.410 4.430
1349. C3H7(19) + C3H4(356) C6H11(508) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.7+4.6+5.1
Arrhenius(A=(6360,'cm^3/(mol*s)'), n=2.41, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CsCsH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.12
S298 (cal/mol*K) = -41.33
G298 (kcal/mol) = -33.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H11(508); C3H4(356), C6H11(508); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsCsH] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C3H4(356)=C6H11(508) 6.360e+03 2.410 6.000
1353. C6H8(509) C#CC(38) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.10
S298 (cal/mol*K) = 33.87
G298 (kcal/mol) = -22.20
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(509), C#CC(38); C6H8(509), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(509)=C#CC(38)+C3H4(356) 1.000e+13 0.000 0.000
1354. C6H8(510) C#CC(38) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.33
S298 (cal/mol*K) = 24.18
G298 (kcal/mol) = -47.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(510), C#CC(38); C6H8(510), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(510)=C#CC(38)+C3H4(356) 1.000e+13 0.000 0.000
1355. C6H8(511) C#CC(38) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -14.07
S298 (cal/mol*K) = 35.63
G298 (kcal/mol) = -24.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(511), C#CC(38); C6H8(511), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(511)=C#CC(38)+C3H4(356) 1.000e+13 0.000 0.000
1356. C6H8(512) C#CC(38) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 25.63
G298 (kcal/mol) = -49.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(512), C#CC(38); C6H8(512), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(512)=C#CC(38)+C3H4(356) 1.000e+13 0.000 0.000
1357. C3H5(39) + C3H4(357) C3H5(39) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -5.40
G298 (kcal/mol) = -49.32
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H4(356); C3H5(39), C3H5(39); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(39)+C3H4(357)=C3H5(39)+C3H4(356) 1.608e+12 0.246 -0.224
1358. C3H5(40) + C3H4(357) C3H5(39) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -30.12
S298 (cal/mol*K) = -1.83
G298 (kcal/mol) = -29.58
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H4(356); C3H5(40), C3H5(39); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H5(40)+C3H4(357)=C3H5(39)+C3H4(356) 3.620e+12 0.000 6.000
1359. C3H4(42) + C3H5(39) C3H5(39) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -71.38
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H4(356); C3H5(39), C3H5(39); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H5(39)=C3H5(39)+C3H4(356) 1.608e+12 0.246 -0.224
1360. C3H4(42) + C3H5(40) C3H5(39) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -51.64
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H4(356); C3H5(40), C3H5(39); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C3H4(42)+C3H5(40)=C3H5(39)+C3H4(356) 3.620e+12 0.000 6.000
1362. C3H5(39) + C3H4(356) C6H9(513) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.0+5.6+5.9
Arrhenius(A=(16380,'cm^3/(mol*s)'), n=2.41, Ea=(8.9956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.41
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = -24.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H9(513); C3H4(356), C6H9(513); ! Exact match found for rate rule [Cds-HH_Ca;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H4(356)=C6H9(513) 1.638e+04 2.410 2.150
1363. C3H5(39) + C3H4(356) C6H9(514) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.9+5.6+6.0
Arrhenius(A=(28400,'cm^3/(mol*s)'), n=2.41, Ea=(15.5645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CdsJ-Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -62.29
S298 (cal/mol*K) = -43.36
G298 (kcal/mol) = -49.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H9(514); C3H4(356), C6H9(514); ! Exact match found for rate rule [Ca_Cds-HH;CdsJ-Cs] ! Multiplied by reaction path degeneracy 2 C3H5(39)+C3H4(356)=C6H9(514) 2.840e+04 2.410 3.720
1364. C3H4(41) + C3H5(39) C3H5(40) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -67.32
S298 (cal/mol*K) = -11.09
G298 (kcal/mol) = -64.02
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H4(356); C3H5(39), C3H5(40); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(41)+C3H5(39)=C3H5(40)+C3H4(356) 4.560e+14 -0.700 0.000
1365. C3H5(40) + C3H4(41) C3H5(40) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -46.52
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -44.28
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H4(356); C3H5(40), C3H5(40); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C3H5(40)+C3H4(41)=C3H5(40)+C3H4(356) 2.410e+12 0.000 6.000
1366. C3H6(21) + C3H3(309) C3H5(40) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.8
Arrhenius(A=(2.58385e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -10.38
G298 (kcal/mol) = -63.68
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C3H3(309)=C3H5(40)+C3H4(356) 2.584e+13 -0.140 1.200
1367. C3H6(20) + C3H3(309) C3H5(40) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -64.12
S298 (cal/mol*K) = -12.85
G298 (kcal/mol) = -60.29
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C3H6(20), C3H5(40); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C3H6(20)+C3H3(309)=C3H5(40)+C3H4(356) 4.560e+14 -0.700 0.000
1369. C3H5(40) + C3H4(356) C6H9(515) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.0+4.3+5.1
Arrhenius(A=(3960,'cm^3/(mol*s)'), n=2.65, Ea=(11.6,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 42 C3H4-3 + allyl <=> C6H9-5 in R_Addition_MultipleBond/training""")
H298 (kcal/mol) = -10.39
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -2.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H9(515); C3H4(356), C6H9(515); ! Matched reaction 42 C3H4-3 + allyl <=> C6H9-5 in R_Addition_MultipleBond/training C3H5(40)+C3H4(356)=C6H9(515) 3.960e+03 2.650 11.600
1370. C3H5(40) + C3H4(356) C6H9(516) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.0+4.4+5.2
Arrhenius(A=(42,'cm^3/(mol*s)'), n=3.27, Ea=(11,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 30 C3H4 + allyl <=> C6H9 in R_Addition_MultipleBond/training""")
H298 (kcal/mol) = -34.41
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = -24.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H9(516); C3H4(356), C6H9(516); ! Matched reaction 30 C3H4 + allyl <=> C6H9 in R_Addition_MultipleBond/training C3H5(40)+C3H4(356)=C6H9(516) 4.200e+01 3.270 11.000
1371. C6H9(517) C3H5(40) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -30.48
S298 (cal/mol*K) = 23.14
G298 (kcal/mol) = -37.38
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(517), C3H5(40); C6H9(517), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(517)=C3H5(40)+C3H4(356) 1.000e+13 0.000 0.000
1372. C6H9(518) C3H5(40) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.80
S298 (cal/mol*K) = 17.72
G298 (kcal/mol) = -60.08
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(518), C3H5(40); C6H9(518), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(518)=C3H5(40)+C3H4(356) 1.000e+13 0.000 0.000
1373. C6H9(519) C3H5(40) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -32.14
S298 (cal/mol*K) = 26.94
G298 (kcal/mol) = -40.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(519), C3H5(40); C6H9(519), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(519)=C3H5(40)+C3H4(356) 2.000e+13 0.000 0.000
1374. C6H9(520) C3H5(40) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -55.21
S298 (cal/mol*K) = 21.51
G298 (kcal/mol) = -61.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(520), C3H5(40); C6H9(520), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(520)=C3H5(40)+C3H4(356) 2.000e+13 0.000 0.000
1377. C6H8(521) C3H4(356) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+10.7+11.5+11.9
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(43.7177,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2 Ea raised from 0.0 to 43.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.37
S298 (cal/mol*K) = 39.34
G298 (kcal/mol) = -0.36
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(521), C3H4(356); C6H8(521), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 ! Ea raised from 0.0 to 43.7 kJ/mol to match endothermicity of reaction. C6H8(521)=C3H4(356)+C3H4(356) 1.000e+13 0.000 10.449
1378. C6H8(522) C3H4(356) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -16.51
S298 (cal/mol*K) = 27.96
G298 (kcal/mol) = -24.85
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(522), C3H4(356); C6H8(522), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(522)=C3H4(356)+C3H4(356) 1.000e+13 0.000 0.000
1379. C6H8(523) C3H4(356) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.53
S298 (cal/mol*K) = 23.93
G298 (kcal/mol) = -47.66
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(523), C3H4(356); C6H8(523), C3H4(356); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(523)=C3H4(356)+C3H4(356) 1.000e+13 0.000 0.000
1380. C3H3(309) C3H3(524) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4-0.2+3.9+6.1
Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Exact match found for rate rule [R3_T;triplebond_intra_H;radadd_intra_cs2H]""")
H298 (kcal/mol) = 41.38
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = 40.87
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C3H3(309), C3H3(524); ! Exact match found for rate rule [R3_T;triplebond_intra_H;radadd_intra_cs2H] C3H3(309)=C3H3(524) 1.050e+08 1.192 54.000
1381. C3H3(310) C3H3(309) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+4.1+7.2+8.8
Arrhenius(A=(7.69733e+09,'s^-1'), n=1.0347, Ea=(170.912,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_MS;Y_rad_out;Cs_H_out_2H] for rate rule [R3H_TS;Ct_rad_out;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -43.30
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -42.76
! Template reaction: intra_H_migration ! Flux pairs: C3H3(310), C3H3(309); ! Estimated using template [R3H_MS;Y_rad_out;Cs_H_out_2H] for rate rule [R3H_TS;Ct_rad_out;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C3H3(310)=C3H3(309) 7.697e+09 1.035 40.849
1382. C3H2(525) + H(6) C3H3(309) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Ct_rad/Ct]""")
H298 (kcal/mol) = -103.74
S298 (cal/mol*K) = -27.69
G298 (kcal/mol) = -95.49
! Template reaction: R_Recombination ! Flux pairs: H(6), C3H3(309); C3H2(525), C3H3(309); ! Exact match found for rate rule [H_rad;Ct_rad/Ct] C3H2(525)+H(6)=C3H3(309) 1.810e+14 0.000 0.000
1383. C3H2(526) + H(6) C3H3(309) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_allenic;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -91.04
S298 (cal/mol*K) = -30.27
G298 (kcal/mol) = -82.02
! Template reaction: R_Recombination ! Flux pairs: C3H2(526), C3H3(309); H(6), C3H3(309); ! Exact match found for rate rule [Cd_allenic;H_rad] ! Multiplied by reaction path degeneracy 2 C3H2(526)+H(6)=C3H3(309) 2.000e+13 0.000 0.000
1384. C3H4(41) + C2H5(5) C3H3(309) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -60.66
S298 (cal/mol*K) = -11.21
G298 (kcal/mol) = -57.32
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H4(41), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C2H5(5)=C3H3(309)+ethane(1) 2.277e+06 1.870 -1.110
1385. C2H5(5) + C3H4(357) C3H3(309) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -62.36
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H4(357), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C3H4(357)=C3H3(309)+ethane(1) 2.277e+06 1.870 -1.110
1386. C3H4(42) + C2H5(5) C3H3(309) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -88.06
S298 (cal/mol*K) = -12.23
G298 (kcal/mol) = -84.42
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C3H4(42), C3H3(309); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C2H5(5)=C3H3(309)+ethane(1) 6.900e+13 -0.350 0.000
1387. C3H4(41) + CH2(7) CH3(4) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.33
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -68.34
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H4(41), C3H3(309); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+CH2(7)=CH3(4)+C3H3(309) 3.400e+08 1.500 -0.890
1388. CH2(7) + C3H4(357) CH3(4) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -74.73
S298 (cal/mol*K) = -4.56
G298 (kcal/mol) = -73.38
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H4(357), C3H3(309); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C3H4(357)=CH3(4)+C3H3(309) 3.400e+08 1.500 -0.890
1389. C#CC(38) + CH2(7) CH3(4) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.4+5.5+6.3
Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(24.7216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Ct;CH2_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -21.38
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Ct;CH2_triplet] ! Multiplied by reaction path degeneracy 3 C#CC(38)+CH2(7)=CH3(4)+C3H3(309) 8.582e-01 3.928 5.909
1390. CH3(4) + C3H3(309) C3H2(525) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+0.0+1.7+2.6
Arrhenius(A=(1.36e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(98.1148,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Ct_H;Cs_rad] for rate rule [Ct/H/NonDeC;C_methyl]""")
H298 (kcal/mol) = -1.07
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -0.59
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H3(309), C3H2(525); ! Estimated using template [Ct_H;Cs_rad] for rate rule [Ct/H/NonDeC;C_methyl] CH3(4)+C3H3(309)=C3H2(525)+C(3) 1.360e+11 0.000 23.450
1391. CH3(4) + C3H3(309) C4H6(527) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.8+5.7+6.3
Arrhenius(A=(0.121338,'m^3/(mol*s)'), n=2.41, Ea=(29.8215,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-HHH]""")
H298 (kcal/mol) = -31.68
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -22.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H6(527); C3H3(309), C4H6(527); ! Estimated using an average for rate rule [Ct_Ct;CsJ-HHH] CH3(4)+C3H3(309)=C4H6(527) 1.213e+05 2.410 7.128
1392. CH3(4) + C3H3(309) C4H6(141) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.8+5.7+6.3
Arrhenius(A=(0.121338,'m^3/(mol*s)'), n=2.41, Ea=(29.8215,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-HHH]""")
H298 (kcal/mol) = -26.70
S298 (cal/mol*K) = -33.49
G298 (kcal/mol) = -16.71
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H6(141); C3H3(309), C4H6(141); ! Estimated using an average for rate rule [Ct_Ct;CsJ-HHH] CH3(4)+C3H3(309)=C4H6(141) 1.213e+05 2.410 7.128
1393. CH3(4) + C3H3(309) C#CCC(528) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.2
Arrhenius(A=(5.86293e+07,'m^3/(mol*s)'), n=-0.16, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;C_pri_rad] for rate rule [C_methyl;C_rad/H2/Ct]""")
H298 (kcal/mol) = -76.92
S298 (cal/mol*K) = -36.37
G298 (kcal/mol) = -66.08
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C#CCC(528); C3H3(309), C#CCC(528); ! Estimated using template [C_methyl;C_pri_rad] for rate rule [C_methyl;C_rad/H2/Ct] CH3(4)+C3H3(309)=C#CCC(528) 5.863e+13 -0.160 -0.065
1394. C3H4(42) + CH2(7) CH3(4) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -97.73
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -95.44
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C3H4(42), C3H3(309); ! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CH2(7)=CH3(4)+C3H3(309) 9.030e+13 0.000 0.000
1395. CH2(7) + C3H4(356) CH3(4) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+6.0+6.8
Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -23.81
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -24.06
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet] ! Multiplied by reaction path degeneracy 4 CH2(7)+C3H4(356)=CH3(4)+C3H3(309) 1.815e-01 4.343 7.451
1396. CH3(4) + C3H3(309) C3H2(526) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.7+5.9+6.6
Arrhenius(A=(0.0774,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.77
S298 (cal/mol*K) = 0.95
G298 (kcal/mol) = -14.05
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;C_methyl] ! Multiplied by reaction path degeneracy 2 CH3(4)+C3H3(309)=C3H2(526)+C(3) 7.740e-02 4.340 5.600
1397. CH3(4) + C3H3(309) C4H6(529) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.5+5.1
Arrhenius(A=(0.0105855,'m^3/(mol*s)'), n=2.41, Ea=(33.7021,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-HHH]""")
H298 (kcal/mol) = -0.59
S298 (cal/mol*K) = -29.14
G298 (kcal/mol) = 8.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C4H6(529); C3H3(309), C4H6(529); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-HHH] CH3(4)+C3H3(309)=C4H6(529) 1.059e+04 2.410 8.055
1398. CH3(4) + C3H3(309) C4H6(140) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;Cd_allenic]""")
H298 (kcal/mol) = -77.62
S298 (cal/mol*K) = -36.14
G298 (kcal/mol) = -66.85
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C4H6(140); C3H3(309), C4H6(140); ! Exact match found for rate rule [C_methyl;Cd_allenic] CH3(4)+C3H3(309)=C4H6(140) 5.000e+12 0.000 0.000
1399. C3H4(41) + C2H4(9) C2H5(5) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -60.66
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -58.14
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H4(41), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C2H4(9)=C2H5(5)+C3H3(309) 2.589e+11 0.321 1.090
1400. C2H4(9) + C3H4(357) C2H5(5) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -63.18
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H4(357), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C3H4(357)=C2H5(5)+C3H3(309) 2.589e+11 0.321 1.090
1401. C3H2(525) + ethane(1) C2H5(5) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 4.52
G298 (kcal/mol) = -3.99
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C3H2(525)+ethane(1)=C2H5(5)+C3H3(309) 3.612e+12 0.000 0.000
1402. C2H5(5) + C3H3(309) C5H8(530) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.3
Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")
H298 (kcal/mol) = -30.14
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -19.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H8(530); C3H3(309), C5H8(530); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C2H5(5)+C3H3(309)=C5H8(530) 1.233e+04 2.410 6.558
1403. C2H5(5) + C3H3(309) C5H8(531) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.3
Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")
H298 (kcal/mol) = -25.16
S298 (cal/mol*K) = -37.19
G298 (kcal/mol) = -14.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H8(531); C3H3(309), C5H8(531); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C2H5(5)+C3H3(309)=C5H8(531) 1.233e+04 2.410 6.558
1404. C2H5(5) + C3H3(309) C5H8(532) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.53542e+07,'m^3/(mol*s)'), n=0, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct]""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -40.45
G298 (kcal/mol) = -63.50
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H8(532); C3H3(309), C5H8(532); ! Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct] C2H5(5)+C3H3(309)=C5H8(532) 1.535e+13 0.000 -0.065
1405. C3H4(42) + C2H4(9) C2H5(5) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(3.21609e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.06
S298 (cal/mol*K) = -9.47
G298 (kcal/mol) = -85.24
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C3H4(42), C3H3(309); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C2H4(9)=C2H5(5)+C3H3(309) 3.216e+12 0.246 -0.224
1406. C2H5(5) + C3H3(309) C3H2(526) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.8+5.0+5.7
Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_rad/H2/Cs] for rate rule [Cd_Cdd/H2;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -9.48
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C3H3(309), C3H2(526); ! Estimated using template [Cd_Cdd/H2;C_rad/H2/Cs] for rate rule [Cd_Cdd/H2;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C2H5(5)+C3H3(309)=C3H2(526)+ethane(1) 1.090e-02 4.340 5.900
1407. C2H5(5) + C3H3(309) C5H8(533) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.6+3.6+4.2
Arrhenius(A=(0.00107458,'m^3/(mol*s)'), n=2.41, Ea=(31.3172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH]""")
H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = 10.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C5H8(533); C3H3(309), C5H8(533); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH] C2H5(5)+C3H3(309)=C5H8(533) 1.075e+03 2.410 7.485
1408. C2H5(5) + C3H3(309) C5H8(534) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(5.42583e+06,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic]""")
H298 (kcal/mol) = -76.08
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -64.21
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C5H8(534); C3H3(309), C5H8(534); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic] C2H5(5)+C3H3(309)=C5H8(534) 5.426e+12 0.097 -0.140
1409. C3H4(41) + CH3(4) C(3) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.37
S298 (cal/mol*K) = -8.31
G298 (kcal/mol) = -61.90
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H4(41), C3H3(309); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+CH3(4)=C(3)+C3H3(309) 2.277e+06 1.870 -1.110
1410. CH3(4) + C3H4(357) C(3) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.77
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = -66.93
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H4(357), C3H3(309); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH3(4)+C3H4(357)=C(3)+C3H3(309) 2.277e+06 1.870 -1.110
1411. C3H4(42) + CH3(4) C(3) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.8+6.9
Arrhenius(A=(68777.9,'m^3/(mol*s)'), n=0.595, Ea=(-2.32212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -91.77
S298 (cal/mol*K) = -9.33
G298 (kcal/mol) = -88.99
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C3H4(42), C3H3(309); ! Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+CH3(4)=C(3)+C3H3(309) 6.878e+10 0.595 -0.555
1412. H(6) + C3H3(309) H2(12) + C3H2(525) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4-0.5+1.8+3.0
Arrhenius(A=(857.068,'m^3/(mol*s)'), n=1.02125, Ea=(124.919,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_H;Y_rad] for rate rule [Ct/H/NonDeC;H_rad]""")
H298 (kcal/mol) = -0.47
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = -1.68
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H3(309), C3H2(525); ! Estimated using template [Ct_H;Y_rad] for rate rule [Ct/H/NonDeC;H_rad] H(6)+C3H3(309)=H2(12)+C3H2(525) 8.571e+08 1.021 29.856
1413. H(6) + C3H3(309) C3H4(41) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+7.3+7.8+8.1
Arrhenius(A=(1136.92,'m^3/(mol*s)'), n=1.64, Ea=(13.6724,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]""")
H298 (kcal/mol) = -40.44
S298 (cal/mol*K) = -21.00
G298 (kcal/mol) = -34.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C3H4(41); C3H3(309), C3H4(41); ! Estimated using an average for rate rule [Ct_Ct;HJ] H(6)+C3H3(309)=C3H4(41) 1.137e+09 1.640 3.268
1414. H(6) + C3H3(309) C3H4(357) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+7.3+7.8+8.1
Arrhenius(A=(1136.92,'m^3/(mol*s)'), n=1.64, Ea=(13.6724,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]""")
H298 (kcal/mol) = -36.04
S298 (cal/mol*K) = -23.13
G298 (kcal/mol) = -29.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C3H4(357); C3H3(309), C3H4(357); ! Estimated using an average for rate rule [Ct_Ct;HJ] H(6)+C3H3(309)=C3H4(357) 1.137e+09 1.640 3.268
1415. H(6) + C3H3(309) H2(12) + C3H2(526) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.8+7.8+8.5
Arrhenius(A=(3.26,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.17
S298 (cal/mol*K) = 6.66
G298 (kcal/mol) = -15.15
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;H_rad] ! Multiplied by reaction path degeneracy 2 H(6)+C3H3(309)=H2(12)+C3H2(526) 3.260e+00 4.340 3.500
1416. H(6) + C3H3(309) C3H4(42) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.8+7.1
Arrhenius(A=(106.739,'m^3/(mol*s)'), n=1.64, Ea=(12.4242,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;HJ]""")
H298 (kcal/mol) = -13.04
S298 (cal/mol*K) = -19.98
G298 (kcal/mol) = -7.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C3H4(42); C3H3(309), C3H4(42); ! Estimated using an average for rate rule [Cds_Cdd;HJ] H(6)+C3H3(309)=C3H4(42) 1.067e+08 1.640 2.969
1417. C3H4(41) + C2H3(13) C2H4(8) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -10.56
G298 (kcal/mol) = -67.62
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C3H3(309); C3H4(41), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C2H3(13)=C2H4(8)+C3H3(309) 6.447e+06 1.902 -1.131
1418. C2H3(13) + C3H4(357) C2H4(8) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -8.43
G298 (kcal/mol) = -72.65
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C3H3(309); C3H4(357), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H4(357)=C2H4(8)+C3H3(309) 6.447e+06 1.902 -1.131
1420. C5H7(536) C2H4(8) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -39.91
S298 (cal/mol*K) = 26.37
G298 (kcal/mol) = -47.77
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H7(536), C2H4(8); C5H7(536), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H7(536)=C2H4(8)+C3H3(309) 1.000e+13 0.000 0.000
1421. C5H7(537) C2H4(8) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -34.93
S298 (cal/mol*K) = 25.28
G298 (kcal/mol) = -42.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H7(537), C2H4(8); C5H7(537), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C5H7(537)=C2H4(8)+C3H3(309) 2.000e+13 0.000 0.000
1422. C3H4(42) + C2H3(13) C2H4(8) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -94.71
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C3H3(309); C3H4(42), C2H4(8); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C2H3(13)=C2H4(8)+C3H3(309) 4.560e+14 -0.700 0.000
1423. C3H2(526) + C2H5(5) C2H4(8) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -55.01
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -51.96
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C2H5(5), C2H4(8); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H2(526)+C2H5(5)=C2H4(8)+C3H3(309) 9.120e+14 -0.700 0.000
1424. C2H4(8) + C3H3(309) C5H7(538) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+0.6+2.1+3.0
Arrhenius(A=(2.08,'cm^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -11.01
S298 (cal/mol*K) = -29.02
G298 (kcal/mol) = -2.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C5H7(538); C3H3(309), C5H7(538); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C2H4(8)+C3H3(309)=C5H7(538) 2.080e+00 3.050 13.100
1425. C5H7(539) C2H4(8) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.85
S298 (cal/mol*K) = 22.40
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H7(539), C2H4(8); C5H7(539), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H7(539)=C2H4(8)+C3H3(309) 1.000e+13 0.000 0.000
1426. C3H4(41) + H(6) H2(12) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(1357.65,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -63.77
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -62.99
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H4(41), C3H3(309); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+H(6)=H2(12)+C3H3(309) 1.358e+09 1.500 -0.890
1427. H(6) + C3H4(357) H2(12) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(1357.65,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.17
S298 (cal/mol*K) = -0.48
G298 (kcal/mol) = -68.03
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H4(357), C3H3(309); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 H(6)+C3H4(357)=H2(12)+C3H3(309) 1.358e+09 1.500 -0.890
1428. C3H4(42) + H(6) H2(12) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.0
Arrhenius(A=(2.16599e+06,'m^3/(mol*s)'), n=0.5, Ea=(-1.24125,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -91.17
S298 (cal/mol*K) = -3.62
G298 (kcal/mol) = -90.09
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C3H4(42), C3H3(309); ! Estimated using template [H_rad;Cmethyl_Rrad] for rate rule [H_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+H(6)=H2(12)+C3H3(309) 2.166e+12 0.500 -0.297
1429. C3H4(41) + C3H6(20) C3H7(14) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.01
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -54.76
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H4(41), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H6(20)=C3H7(14)+C3H3(309) 1.295e+11 0.321 1.090
1430. C3H6(20) + C3H4(357) C3H7(14) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -62.41
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = -59.79
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H4(357), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H4(357)=C3H7(14)+C3H3(309) 1.295e+11 0.321 1.090
1431. C3H4(41) + C3H6(21) C3H7(14) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(4.55368,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -60.66
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -58.14
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H4(41), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H6(21)=C3H7(14)+C3H3(309) 4.554e+06 1.870 -1.110
1432. C3H6(21) + C3H4(357) C3H7(14) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(4.55368,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -63.18
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H4(357), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C3H4(357)=C3H7(14)+C3H3(309) 4.554e+06 1.870 -1.110
1433. C#CC(38) + C3H6(21) C3H7(14) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.6+4.7+5.5
Arrhenius(A=(0.005418,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -1.74
G298 (kcal/mol) = -11.18
! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C#CC(38)+C3H6(21)=C3H7(14)+C3H3(309) 5.418e-03 4.340 5.500
1434. CCC(10) + C3H2(525) C3H7(14) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 4.52
G298 (kcal/mol) = -3.99
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 CCC(10)+C3H2(525)=C3H7(14)+C3H3(309) 1.866e-04 4.870 3.500
1435. C3H7(14) + C3H3(309) C6H10(540) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.3
Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")
H298 (kcal/mol) = -30.14
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -19.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H10(540); C3H3(309), C6H10(540); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H7(14)+C3H3(309)=C6H10(540) 1.233e+04 2.410 6.558
1436. C3H7(14) + C3H3(309) C6H10(541) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.3
Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")
H298 (kcal/mol) = -25.16
S298 (cal/mol*K) = -37.19
G298 (kcal/mol) = -14.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H10(541); C3H3(309), C6H10(541); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H7(14)+C3H3(309)=C6H10(541) 1.233e+04 2.410 6.558
1437. C3H7(14) + C3H3(309) C6H10(542) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.53542e+07,'m^3/(mol*s)'), n=0, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct]""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -40.45
G298 (kcal/mol) = -63.50
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H10(542); C3H3(309), C6H10(542); ! Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct] C3H7(14)+C3H3(309)=C6H10(542) 1.535e+13 0.000 -0.065
1438. C3H4(42) + C3H6(20) C3H7(14) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -85.41
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -81.85
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C3H4(42), C3H3(309); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H6(20)=C3H7(14)+C3H3(309) 1.608e+12 0.246 -0.224
1439. C3H4(42) + C3H6(21) C3H7(14) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -88.06
S298 (cal/mol*K) = -9.47
G298 (kcal/mol) = -85.24
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C3H4(42), C3H3(309); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C3H6(21)=C3H7(14)+C3H3(309) 1.380e+14 -0.350 0.000
1440. C3H6(21) + C3H4(356) C3H7(14) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.4+5.6+6.3
Arrhenius(A=(0.0436,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -13.86
! Template reaction: H_Abstraction ! Flux pairs: C3H6(21), C3H7(14); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C3H4(356)=C3H7(14)+C3H3(309) 4.360e-02 4.340 5.900
1441. C3H7(14) + C3H3(309) CCC(10) + C3H2(526) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.8+5.0+5.7
Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -9.48
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H7(14)+C3H3(309)=CCC(10)+C3H2(526) 1.090e-02 4.340 5.900
1442. C3H7(14) + C3H3(309) C6H10(543) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.6+3.6+4.2
Arrhenius(A=(0.00107458,'m^3/(mol*s)'), n=2.41, Ea=(31.3172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH]""")
H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = 10.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C6H10(543); C3H3(309), C6H10(543); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH] C3H7(14)+C3H3(309)=C6H10(543) 1.075e+03 2.410 7.485
1443. C3H7(14) + C3H3(309) C6H10(544) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(5.42583e+06,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic]""")
H298 (kcal/mol) = -76.08
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -64.21
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C6H10(544); C3H3(309), C6H10(544); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic] C3H7(14)+C3H3(309)=C6H10(544) 5.426e+12 0.097 -0.140
1444. C3H4(41) + C2H2(26) C2H3(13) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -68.85
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H3(309); C3H4(41), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C2H2(26)=C2H3(13)+C3H3(309) 2.589e+11 0.321 1.090
1445. C3H4(357) + C2H2(26) C2H3(13) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -73.88
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H3(309); C3H4(357), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(357)+C2H2(26)=C2H3(13)+C3H3(309) 2.589e+11 0.321 1.090
1446. C#CC(38) + C2H2(26) C2H3(13) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.7+5.9+6.6
Arrhenius(A=(1.71631e-06,'m^3/(mol*s)'), n=3.92833, Ea=(24.6765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Ct;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = 0.28
G298 (kcal/mol) = -21.88
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C#CC(38), C3H3(309); ! Estimated using an average for rate rule [C/H3/Ct;Y_rad] ! Multiplied by reaction path degeneracy 6 C#CC(38)+C2H2(26)=C2H3(13)+C3H3(309) 1.716e+00 3.928 5.898
1447. C2H3(13) + C3H3(309) C2H4(8) + C3H2(525) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.9+4.7+5.3
Arrhenius(A=(2.9508e-08,'m^3/(mol*s)'), n=3.92667, Ea=(6.95939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_Cd\H2_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H2_pri_rad]""")
H298 (kcal/mol) = -7.46
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -6.31
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H3(309), C3H2(525); ! Estimated using template [X_H;Cd_Cd\H2_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H2_pri_rad] C2H3(13)+C3H3(309)=C2H4(8)+C3H2(525) 2.951e-02 3.927 1.663
1448. C2H3(13) + C3H3(309) C5H6(545) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.4
Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")
H298 (kcal/mol) = -46.62
S298 (cal/mol*K) = -38.77
G298 (kcal/mol) = -35.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H6(545); C3H3(309), C5H6(545); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C2H3(13)+C3H3(309)=C5H6(545) 9.291e+04 2.353 3.206
1449. C2H3(13) + C3H3(309) C5H6(546) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.4
Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")
H298 (kcal/mol) = -59.39
S298 (cal/mol*K) = -39.65
G298 (kcal/mol) = -47.57
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H6(546); C3H3(309), C5H6(546); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C2H3(13)+C3H3(309)=C5H6(546) 9.291e+04 2.353 3.206
1450. C2H3(13) + C3H3(309) C5H6(547) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Ct]""")
H298 (kcal/mol) = -87.35
S298 (cal/mol*K) = -40.24
G298 (kcal/mol) = -75.36
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H6(547); C3H3(309), C5H6(547); ! Estimated using template [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Ct] C2H3(13)+C3H3(309)=C5H6(547) 7.230e+13 0.000 0.000
1451. C3H4(42) + C2H2(26) C2H3(13) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(3.21609e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -95.94
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C3H3(309); C3H4(42), C2H3(13); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C2H2(26)=C2H3(13)+C3H3(309) 3.216e+12 0.246 -0.224
1452. C3H4(356) + C2H2(26) C2H3(13) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+5.0+6.3+7.1
Arrhenius(A=(3.62954e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -24.24
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -24.57
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C3H4(356), C3H3(309); ! Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] ! Multiplied by reaction path degeneracy 8 C3H4(356)+C2H2(26)=C2H3(13)+C3H3(309) 3.630e-01 4.343 7.451
1453. C2H3(13) + C3H3(309) C2H4(8) + C3H2(526) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.7+6.6+7.1
Arrhenius(A=(0.0834,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.16
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -19.77
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C3H3(309), C3H2(526); ! Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C3H3(309)=C2H4(8)+C3H2(526) 8.340e-02 4.340 1.000
1454. C2H3(13) + C3H3(309) C5H6(548) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.2+4.9+5.4
Arrhenius(A=(0.0072418,'m^3/(mol*s)'), n=2.41, Ea=(17.6774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CdsJ-H]""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C5H6(548); C3H3(309), C5H6(548); ! Estimated using an average for rate rule [Cds_Cdd;CdsJ-H] C2H3(13)+C3H3(309)=C5H6(548) 7.242e+03 2.410 4.225
1455. C2H3(13) + C3H3(309) C5H6(549) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(556926,'m^3/(mol*s)'), n=0.4, Ea=(-2.15476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_rad;Cd_allenic] + [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_allenic]""")
H298 (kcal/mol) = -92.91
S298 (cal/mol*K) = -42.20
G298 (kcal/mol) = -80.34
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C5H6(549); C3H3(309), C5H6(549); ! Estimated using average of templates [Cd_rad;Cd_allenic] + [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_allenic] C2H3(13)+C3H3(309)=C5H6(549) 5.569e+11 0.400 -0.515
1456. C2H(31) + C#CC(38) C3H3(309) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.5+5.6+6.3
Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(22.4276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -43.30
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -42.35
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C2H(31)+C#CC(38)=C3H3(309)+C#C(25) 8.582e-01 3.928 5.360
1458. C5H5(551) C3H3(309) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.06
S298 (cal/mol*K) = 28.14
G298 (kcal/mol) = -27.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H5(551), C#C(25); C5H5(551), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H5(551)=C3H3(309)+C#C(25) 1.000e+13 0.000 0.000
1459. C5H5(552) C3H3(309) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -30.23
S298 (cal/mol*K) = 28.80
G298 (kcal/mol) = -38.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H5(552), C#C(25); C5H5(552), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C5H5(552)=C3H3(309)+C#C(25) 2.000e+13 0.000 0.000
1460. C2H3(13) + C3H2(526) C3H3(309) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(12.8947,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -56.69
S298 (cal/mol*K) = -11.44
G298 (kcal/mol) = -53.29
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C2H3(13), C#C(25); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H3(13)+C3H2(526)=C3H3(309)+C#C(25) 1.289e+07 1.902 -1.131
1461. C2H(31) + C3H4(356) C3H3(309) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+6.0+6.8
Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = -2.38
G298 (kcal/mol) = -45.03
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C2H(31)+C3H4(356)=C3H3(309)+C#C(25) 1.815e-01 4.343 7.451
1462. C3H3(309) + C#C(25) C5H5(553) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+1.4+2.7+3.4
Arrhenius(A=(340000,'cm^3/(mol*s)'), n=1.64, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -16.06
S298 (cal/mol*K) = -32.23
G298 (kcal/mol) = -6.46
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C5H5(553); C3H3(309), C5H5(553); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C#C(25)=C5H5(553) 3.400e+05 1.640 13.800
1463. C5H5(554) C3H3(309) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = 21.65
G298 (kcal/mol) = -71.51
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C5H5(554), C#C(25); C5H5(554), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C5H5(554)=C3H3(309)+C#C(25) 1.000e+13 0.000 0.000
1464. C3H4(41) + C3H4(41) C3H5(32) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.16
S298 (cal/mol*K) = -7.21
G298 (kcal/mol) = -39.02
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(41), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H4(41)=C3H5(32)+C3H3(309) 2.277e+06 1.870 -1.110
1465. C3H4(41) + C3H4(357) C3H5(32) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -45.56
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -44.05
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(357), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H4(357)=C3H5(32)+C3H3(309) 2.277e+06 1.870 -1.110
1466. C3H5(32) + C3H3(309) C#CC(38) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.1+3.7+4.7
Arrhenius(A=(3.79513e-09,'m^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -7.80
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = -7.95
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H3(309), C#CC(38); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Ct] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H3(309)=C#CC(38)+C3H4(41) 3.795e-03 4.340 11.300
1467. C3H4(42) + C#CC(38) C3H5(32) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.4+5.5+6.3
Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(24.9067,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Ct;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.60
S298 (cal/mol*K) = -1.51
G298 (kcal/mol) = -19.15
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C#CC(38), C3H3(309); ! Estimated using an average for rate rule [C/H3/Ct;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C#CC(38)=C3H5(32)+C3H3(309) 8.582e-01 3.928 5.953
1468. C3H5(32) + C3H3(309) C3H6(18) + C3H2(525) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_Cd\H\Cs_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H\Cs_pri_rad]""")
H298 (kcal/mol) = -7.46
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -7.13
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C3H3(309), C3H2(525); ! Estimated using template [X_H;Cd_Cd\H\Cs_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H\Cs_pri_rad] C3H5(32)+C3H3(309)=C3H6(18)+C3H2(525) 1.000e+00 3.520 -7.480
1469. C3H5(32) + C3H3(309) C6H8(555) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.4
Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")
H298 (kcal/mol) = -46.62
S298 (cal/mol*K) = -38.77
G298 (kcal/mol) = -35.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H8(555); C3H3(309), C6H8(555); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C3H5(32)+C3H3(309)=C6H8(555) 9.291e+04 2.353 3.206
1470. C3H5(32) + C3H3(309) C6H8(556) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.4
Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -41.50
G298 (kcal/mol) = -38.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H8(556); C3H3(309), C6H8(556); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C3H5(32)+C3H3(309)=C6H8(556) 9.291e+04 2.353 3.206
1471. C3H5(32) + C3H3(309) C6H8(557) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Ct]""")
H298 (kcal/mol) = -87.35
S298 (cal/mol*K) = -40.24
G298 (kcal/mol) = -75.36
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H8(557); C3H3(309), C6H8(557); ! Estimated using template [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Ct] C3H5(32)+C3H3(309)=C6H8(557) 7.230e+13 0.000 0.000
1472. C3H4(42) + C3H4(41) C3H5(32) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+7.0+6.9
Arrhenius(A=(1.145e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 5""")
H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -66.11
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(42), C3H5(32); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 5 C3H4(42)+C3H4(41)=C3H5(32)+C3H3(309) 1.145e+14 -0.350 -0.130
1473. C3H5(32) + C3H3(309) C3H4(41) + C3H4(356) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+2.2+3.8+4.8
Arrhenius(A=(6.19098e-09,'m^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -5.36
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -5.27
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C3H3(309), C3H4(356); ! Estimated using an average for rate rule [C/H3/OneDe;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H3(309)=C3H4(41)+C3H4(356) 6.191e-03 4.340 12.100
1474. C3H4(42) + C3H4(356) C3H5(32) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+6.0+6.8
Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -22.04
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -21.83
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C3H4(356), C3H3(309); ! Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C3H4(356)=C3H5(32)+C3H3(309) 1.815e-01 4.343 7.451
1475. C3H5(32) + C3H3(309) C3H6(18) + C3H2(526) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.7+6.6+7.1
Arrhenius(A=(0.0834,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.16
S298 (cal/mol*K) = 1.46
G298 (kcal/mol) = -20.60
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C3H3(309), C3H2(526); ! Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H3(309)=C3H6(18)+C3H2(526) 8.340e-02 4.340 1.000
1476. C3H5(32) + C3H3(309) C6H8(558) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.2+4.9+5.4
Arrhenius(A=(0.0072418,'m^3/(mol*s)'), n=2.41, Ea=(17.6774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CdsJ-H]""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C6H8(558); C3H3(309), C6H8(558); ! Estimated using an average for rate rule [Cds_Cdd;CdsJ-H] C3H5(32)+C3H3(309)=C6H8(558) 7.242e+03 2.410 4.225
1477. C3H5(32) + C3H3(309) C6H8(559) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(556926,'m^3/(mol*s)'), n=0.4, Ea=(-2.15476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_rad;Cd_allenic] + [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_allenic]""")
H298 (kcal/mol) = -92.91
S298 (cal/mol*K) = -42.20
G298 (kcal/mol) = -80.34
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C6H8(559); C3H3(309), C6H8(559); ! Estimated using average of templates [Cd_rad;Cd_allenic] + [Cd_pri_rad;Cd_rad] for rate rule [Cd_pri_rad;Cd_allenic] C3H5(32)+C3H3(309)=C6H8(559) 5.569e+11 0.400 -0.515
1478. C3H4(41) + C4H6(54) C3H3(309) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.75
S298 (cal/mol*K) = 3.10
G298 (kcal/mol) = -32.68
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(41), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H6(54)=C3H3(309)+C4H7(28) 1.295e+11 0.321 1.090
1479. C4H6(54) + C3H4(357) C3H3(309) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.15
S298 (cal/mol*K) = 5.22
G298 (kcal/mol) = -37.71
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(357), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C3H4(357)=C3H3(309)+C4H7(28) 1.295e+11 0.321 1.090
1480. C4H6(34) + C3H4(41) C3H3(309) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -68.44
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H3(309); C3H4(41), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C3H4(41)=C3H3(309)+C4H7(28) 6.447e+06 1.902 -1.131
1481. C4H6(34) + C3H4(357) C3H3(309) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -5.68
G298 (kcal/mol) = -73.47
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H3(309); C3H4(357), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C3H4(357)=C3H3(309)+C4H7(28) 6.447e+06 1.902 -1.131
1482. C3H3(309) + C4H7(28) C#CC(38) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+0.8+2.9+4.2
Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Ct]""")
H298 (kcal/mol) = 19.60
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = 19.15
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C3H3(309), C#CC(38); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Ct] C3H3(309)+C4H7(28)=C#CC(38)+C4H6(55) 1.040e-02 4.340 19.600
1483. C4H6(34) + C#CC(38) C3H3(309) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+6.0+6.6
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -21.47
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H6(34)+C#CC(38)=C3H3(309)+C4H7(28) 2.076e-02 4.340 0.600
1484. C3H2(525) + C4H8(27) C3H3(309) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = -3.58
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H2(525)+C4H8(27)=C3H3(309)+C4H7(28) 1.806e+12 0.000 0.000
1485. C3H3(309) + C4H7(28) C7H10(560) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.5+3.7+4.4
Arrhenius(A=(4540,'cm^3/(mol*s)'), n=2.41, Ea=(45.3127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CtHH]""")
H298 (kcal/mol) = -9.15
S298 (cal/mol*K) = -34.31
G298 (kcal/mol) = 1.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(560); C3H3(309), C7H10(560); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CtHH] C3H3(309)+C4H7(28)=C7H10(560) 4.540e+03 2.410 10.830
1486. C3H3(309) + C4H7(28) C7H10(561) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.2+4.3+4.9
Arrhenius(A=(9500,'cm^3/(mol*s)'), n=2.41, Ea=(37.7815,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CtHH]""")
H298 (kcal/mol) = -10.36
S298 (cal/mol*K) = -30.44
G298 (kcal/mol) = -1.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(561); C3H3(309), C7H10(561); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CtHH] C3H3(309)+C4H7(28)=C7H10(561) 9.500e+03 2.410 9.030
1487. C3H3(309) + C4H7(28) C7H10(562) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.3
Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")
H298 (kcal/mol) = -30.14
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -19.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(562); C3H3(309), C7H10(562); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H3(309)+C4H7(28)=C7H10(562) 1.233e+04 2.410 6.558
1488. C3H3(309) + C4H7(28) C7H10(563) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.3
Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")
H298 (kcal/mol) = -25.16
S298 (cal/mol*K) = -37.19
G298 (kcal/mol) = -14.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(563); C3H3(309), C7H10(563); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H3(309)+C4H7(28)=C7H10(563) 1.233e+04 2.410 6.558
1489. C7H10(564) C3H3(309) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.03
S298 (cal/mol*K) = 27.19
G298 (kcal/mol) = -48.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(564), C4H7(28); C7H10(564), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(564)=C3H3(309)+C4H7(28) 1.000e+13 0.000 0.000
1490. C7H10(565) C3H3(309) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -35.05
S298 (cal/mol*K) = 26.09
G298 (kcal/mol) = -42.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(565), C4H7(28); C7H10(565), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(565)=C3H3(309)+C4H7(28) 2.000e+13 0.000 0.000
1491. C7H10(566) C3H3(309) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.69
S298 (cal/mol*K) = 31.06
G298 (kcal/mol) = -49.95
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(566), C4H7(28); C7H10(566), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(566)=C3H3(309)+C4H7(28) 1.000e+13 0.000 0.000
1492. C7H10(567) C3H3(309) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -36.71
S298 (cal/mol*K) = 29.96
G298 (kcal/mol) = -45.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(567), C4H7(28); C7H10(567), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(567)=C3H3(309)+C4H7(28) 2.000e+13 0.000 0.000
1493. C3H3(309) + C4H7(28) C7H10(568) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.53542e+07,'m^3/(mol*s)'), n=0, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct]""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -40.45
G298 (kcal/mol) = -63.50
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H10(568); C3H3(309), C7H10(568); ! Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct] C3H3(309)+C4H7(28)=C7H10(568) 1.535e+13 0.000 -0.065
1494. C3H4(42) + C4H6(54) C3H3(309) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -59.15
S298 (cal/mol*K) = 2.08
G298 (kcal/mol) = -59.77
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(42), C4H7(28); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H6(54)=C3H3(309)+C4H7(28) 1.608e+12 0.246 -0.224
1495. C3H4(42) + C4H6(34) C3H3(309) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -8.82
G298 (kcal/mol) = -95.53
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C3H3(309); C3H4(42), C4H7(28); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H6(34)=C3H3(309)+C4H7(28) 4.560e+14 -0.700 0.000
1496. C4H8(16) + C3H2(526) C3H3(309) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.68e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -57.78
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -55.82
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H8(16), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 8 C4H8(16)+C3H2(526)=C3H3(309)+C4H7(28) 9.680e+12 0.000 0.000
1497. C3H2(526) + C4H8(57) C3H3(309) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -55.13
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -52.25
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H8(57), C4H7(28); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H2(526)+C4H8(57)=C3H3(309)+C4H7(28) 9.120e+14 -0.700 0.000
1498. C3H3(309) + C4H7(28) C4H6(55) + C3H4(356) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6+0.6+2.9+4.3
Arrhenius(A=(0.023,'cm^3/(mol*s)'), n=4.34, Ea=(92.2154,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_Cdd_rad/H]""")
H298 (kcal/mol) = 22.04
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = 21.83
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C3H3(309), C3H4(356); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_Cdd_rad/H] C3H3(309)+C4H7(28)=C4H6(55)+C3H4(356) 2.300e-02 4.340 22.040
1499. C4H6(34) + C3H4(356) C3H3(309) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.0+6.9+7.4
Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -24.24
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -24.16
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H6(34)+C3H4(356)=C3H3(309)+C4H7(28) 1.668e-01 4.340 1.000
1500. C3H3(309) + C4H7(28) C3H2(526) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.8+5.0+5.7
Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = -9.89
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H7(28)=C3H2(526)+C4H8(27) 1.090e-02 4.340 5.900
1501. C3H3(309) + C4H7(28) C7H10(569) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.9+4.7+5.1
Arrhenius(A=(0.00436851,'m^3/(mol*s)'), n=2.41, Ea=(17.7546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CdsJ=Cdd]""")
H298 (kcal/mol) = -10.23
S298 (cal/mol*K) = -33.70
G298 (kcal/mol) = -0.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(569); C3H3(309), C7H10(569); ! Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CdsJ=Cdd] C3H3(309)+C4H7(28)=C7H10(569) 4.369e+03 2.410 4.243
1502. C3H3(309) + C4H7(28) C7H10(570) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+2.4+3.4+4.1
Arrhenius(A=(0.000145853,'m^3/(mol*s)'), n=2.67706, Ea=(34.9369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds;CdsJ=Cdd] + [Cds-HH_Cds-CsH;CJ] for rate rule [Cds-HH_Cds-CsH;CdsJ=Cdd]""")
H298 (kcal/mol) = -10.89
S298 (cal/mol*K) = -29.83
G298 (kcal/mol) = -2.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(570); C3H3(309), C7H10(570); ! Estimated using average of templates [Cds-HH_Cds;CdsJ=Cdd] + [Cds-HH_Cds-CsH;CJ] for rate rule [Cds-HH_Cds-CsH;CdsJ=Cdd] C3H3(309)+C4H7(28)=C7H10(570) 1.459e+02 2.677 8.350
1503. C3H3(309) + C4H7(28) C7H10(571) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.6+3.6+4.2
Arrhenius(A=(0.00107458,'m^3/(mol*s)'), n=2.41, Ea=(31.3172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH]""")
H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = 10.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C7H10(571); C3H3(309), C7H10(571); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH] C3H3(309)+C4H7(28)=C7H10(571) 1.075e+03 2.410 7.485
1504. C7H10(572) C3H3(309) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.97
S298 (cal/mol*K) = 23.21
G298 (kcal/mol) = -72.89
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(572), C4H7(28); C7H10(572), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(572)=C3H3(309)+C4H7(28) 1.000e+13 0.000 0.000
1505. C7H10(573) C3H3(309) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -67.18
S298 (cal/mol*K) = 27.08
G298 (kcal/mol) = -75.25
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(573), C4H7(28); C7H10(573), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(573)=C3H3(309)+C4H7(28) 1.000e+13 0.000 0.000
1506. C3H3(309) + C4H7(28) C7H10(574) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(5.42583e+06,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic]""")
H298 (kcal/mol) = -76.08
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -64.21
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C7H10(574); C3H3(309), C7H10(574); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic] C3H3(309)+C4H7(28)=C7H10(574) 5.426e+12 0.097 -0.140
1507. C3H3(309) + C4H7(50) C#CC(38) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.7+5.7+5.7
Arrhenius(A=(541837,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H2/Ct;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -43.86
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -41.95
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H3(309), C#CC(38); ! Estimated using template [C_pri_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H2/Ct;C/H/NdNd_Csrad] C3H3(309)+C4H7(50)=C#CC(38)+C4H6(87) 5.418e+11 0.000 -0.043
1508. C3H4(41) + C4H6(91) C3H3(309) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.56
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -62.31
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H4(41), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H6(91)=C3H3(309)+C4H7(50) 2.277e+06 1.870 -1.110
1509. C4H6(91) + C3H4(357) C3H3(309) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.96
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = -67.34
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H4(357), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(91)+C3H4(357)=C3H3(309)+C4H7(50) 2.277e+06 1.870 -1.110
1510. C#CC(38) + C4H6(91) C3H3(309) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.4+4.5+5.2
Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -16.60
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -15.34
! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H6(91)=C3H3(309)+C4H7(50) 3.150e-03 4.340 5.300
1511. C3H2(525) + CC1CC1(93) C3H3(309) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = -3.67
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H2(525)+CC1CC1(93)=C3H3(309)+C4H7(50) 1.806e+12 0.000 0.000
1512. C3H3(309) + C4H7(50) C7H10(575) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.3
Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")
H298 (kcal/mol) = -30.14
S298 (cal/mol*K) = -36.40
G298 (kcal/mol) = -19.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H10(575); C3H3(309), C7H10(575); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H3(309)+C4H7(50)=C7H10(575) 1.233e+04 2.410 6.558
1513. C3H3(309) + C4H7(50) C7H10(576) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.3
Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")
H298 (kcal/mol) = -25.16
S298 (cal/mol*K) = -37.49
G298 (kcal/mol) = -13.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H10(576); C3H3(309), C7H10(576); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C3H3(309)+C4H7(50)=C7H10(576) 1.233e+04 2.410 6.558
1514. C3H3(309) + C4H7(50) C7H10(577) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.53542e+07,'m^3/(mol*s)'), n=0, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct]""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -63.41
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H10(577); C3H3(309), C7H10(577); ! Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/Ct] C3H3(309)+C4H7(50)=C7H10(577) 1.535e+13 0.000 -0.065
1515. C3H3(309) + C4H7(50) C4H6(87) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -41.42
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -39.26
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C3H3(309), C3H4(356); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C3H3(309)+C4H7(50)=C4H6(87)+C3H4(356) 8.430e+11 0.000 0.000
1516. C3H4(42) + C4H6(91) C3H3(309) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -92.96
S298 (cal/mol*K) = -11.94
G298 (kcal/mol) = -89.40
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C3H4(42), C3H3(309); ! Estimated using template [C_rad/H/NonDeC;Cmethyl_Rrad] for rate rule [C_rad/H/NonDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H6(91)=C3H3(309)+C4H7(50) 6.330e+14 -0.700 0.000
1517. C4H6(91) + C3H4(356) C3H3(309) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.2+5.4+6.1
Arrhenius(A=(0.02524,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -19.04
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -18.03
! Template reaction: H_Abstraction ! Flux pairs: C4H6(91), C4H7(50); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/NonDeC] ! Multiplied by reaction path degeneracy 4 C4H6(91)+C3H4(356)=C3H3(309)+C4H7(50) 2.524e-02 4.340 5.700
1518. C3H3(309) + C4H7(50) C3H2(526) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.8+5.0+5.7
Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -9.80
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H7(50)=C3H2(526)+CC1CC1(93) 1.090e-02 4.340 5.900
1519. C3H3(309) + C4H7(50) C7H10(578) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.6+3.6+4.2
Arrhenius(A=(0.00107458,'m^3/(mol*s)'), n=2.41, Ea=(31.3172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH]""")
H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -33.52
G298 (kcal/mol) = 10.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C7H10(578); C3H3(309), C7H10(578); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH] C3H3(309)+C4H7(50)=C7H10(578) 1.075e+03 2.410 7.485
1520. C3H3(309) + C4H7(50) C7H10(579) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(5.42583e+06,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic]""")
H298 (kcal/mol) = -76.08
S298 (cal/mol*K) = -40.14
G298 (kcal/mol) = -64.12
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C7H10(579); C3H3(309), C7H10(579); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_allenic] C3H3(309)+C4H7(50)=C7H10(579) 5.426e+12 0.097 -0.140
1521. C4H5(36) + C3H4(41) C4H6(30) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = -68.03
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H3(309); C3H4(41), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C3H4(41)=C4H6(30)+C3H3(309) 6.447e+06 1.902 -1.131
1522. C4H5(36) + C3H4(357) C4H6(30) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -7.06
G298 (kcal/mol) = -73.06
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H3(309); C3H4(357), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C3H4(357)=C4H6(30)+C3H3(309) 6.447e+06 1.902 -1.131
1523. C#CC(38) + C4H5(106) C4H6(30) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.2+4.6+5.4
Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;Cd_rad/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.40
S298 (cal/mol*K) = -1.79
G298 (kcal/mol) = -9.87
! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H5(106)=C4H6(30)+C3H3(309) 9.570e-03 4.340 8.300
1524. C4H5(36) + C#CC(38) C4H6(30) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+6.0+6.6
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -2.47
G298 (kcal/mol) = -21.06
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C4H5(36)+C#CC(38)=C4H6(30)+C3H3(309) 2.076e-02 4.340 0.600
1525. C4H6(30) + C3H3(309) C7H9(580) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.0+4.2+4.9
Arrhenius(A=(11960,'cm^3/(mol*s)'), n=2.41, Ea=(45.1035,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CtHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.74
S298 (cal/mol*K) = -28.99
G298 (kcal/mol) = 2.90
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H9(580); C3H3(309), C7H9(580); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CtHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H3(309)=C7H9(580) 1.196e+04 2.410 10.780
1526. C4H6(30) + C3H3(309) C7H9(581) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.2+5.1+5.6
Arrhenius(A=(21400,'cm^3/(mol*s)'), n=2.41, Ea=(26.1082,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CtHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.59
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = -9.87
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H9(581); C3H3(309), C7H9(581); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CtHH] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H3(309)=C7H9(581) 2.140e+04 2.410 6.240
1527. C7H9(582) C4H6(30) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.10
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -39.85
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(582), C4H6(30); C7H9(582), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(582)=C4H6(30)+C3H3(309) 1.000e+13 0.000 0.000
1528. C7H9(583) C4H6(30) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -26.12
S298 (cal/mol*K) = 28.24
G298 (kcal/mol) = -34.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(583), C4H6(30); C7H9(583), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H9(583)=C4H6(30)+C3H3(309) 2.000e+13 0.000 0.000
1529. C7H9(584) C4H6(30) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.86
S298 (cal/mol*K) = 27.46
G298 (kcal/mol) = -53.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(584), C4H6(30); C7H9(584), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(584)=C4H6(30)+C3H3(309) 1.000e+13 0.000 0.000
1530. C7H9(585) C4H6(30) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -39.88
S298 (cal/mol*K) = 26.36
G298 (kcal/mol) = -47.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(585), C4H6(30); C7H9(585), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H9(585)=C4H6(30)+C3H3(309) 2.000e+13 0.000 0.000
1531. C4H6(30) + C3H3(309) C7H9(586) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-3.5-0.9+0.5
Arrhenius(A=(0.488,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.11
S298 (cal/mol*K) = -52.58
G298 (kcal/mol) = -38.44
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H9(586); C3H3(309), C7H9(586); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] ! Multiplied by reaction path degeneracy 4 C4H6(30)+C3H3(309)=C7H9(586) 4.880e-01 2.980 28.100
1532. C3H4(42) + C4H5(36) C4H6(30) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -10.20
G298 (kcal/mol) = -95.12
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C3H3(309); C3H4(42), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H5(36)=C4H6(30)+C3H3(309) 4.560e+14 -0.700 0.000
1533. C3H2(526) + C4H7(28) C4H6(30) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -61.74
S298 (cal/mol*K) = -13.27
G298 (kcal/mol) = -57.79
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H7(28), C4H6(30); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 4 C3H2(526)+C4H7(28)=C4H6(30)+C3H3(309) 4.840e+12 0.000 0.000
1534. C3H2(526) + C4H7(52) C4H6(30) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -45.73
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = -43.68
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H7(52), C4H6(30); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 6 C3H2(526)+C4H7(52)=C4H6(30)+C3H3(309) 9.120e+14 -0.700 0.000
1535. C4H5(106) + C3H4(356) C4H6(30) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.0+5.4+6.3
Arrhenius(A=(0.0772,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;Cd_rad/Cd] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -12.84
S298 (cal/mol*K) = -0.98
G298 (kcal/mol) = -12.55
! Template reaction: H_Abstraction ! Flux pairs: C4H5(106), C4H6(30); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_rad/Cd] ! Multiplied by reaction path degeneracy 4 C4H5(106)+C3H4(356)=C4H6(30)+C3H3(309) 7.720e-02 4.340 8.700
1536. C4H5(36) + C3H4(356) C4H6(30) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.0+6.9+7.4
Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -24.24
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = -23.75
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H5(36)+C3H4(356)=C4H6(30)+C3H3(309) 1.668e-01 4.340 1.000
1537. C4H6(30) + C3H3(309) C7H9(587) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.4+5.1+5.6
Arrhenius(A=(0.0115314,'m^3/(mol*s)'), n=2.41, Ea=(17.5648,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-HH;CJ] for rate rule [Cds-CdH_Cds-HH;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.06
S298 (cal/mol*K) = -30.10
G298 (kcal/mol) = 2.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H9(587); C3H3(309), C7H9(587); ! Estimated using template [Cds-CdH_Cds-HH;CJ] for rate rule [Cds-CdH_Cds-HH;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H3(309)=C7H9(587) 1.153e+04 2.410 4.198
1538. C4H6(30) + C3H3(309) C7H9(588) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+6.0+6.3
Arrhenius(A=(0.0102291,'m^3/(mol*s)'), n=2.52167, Ea=(0.456882,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-CdH;CJ] for rate rule [Cds-HH_Cds-CdH;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.82
S298 (cal/mol*K) = -31.98
G298 (kcal/mol) = -10.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C7H9(588); C3H3(309), C7H9(588); ! Estimated using template [Cds-HH_Cds-CdH;CJ] for rate rule [Cds-HH_Cds-CdH;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H3(309)=C7H9(588) 1.023e+04 2.522 0.109
1539. C7H9(589) C4H6(30) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.74
S298 (cal/mol*K) = 25.38
G298 (kcal/mol) = -64.31
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(589), C4H6(30); C7H9(589), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(589)=C4H6(30)+C3H3(309) 1.000e+13 0.000 0.000
1540. C7H9(590) C4H6(30) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.59
S298 (cal/mol*K) = 21.76
G298 (kcal/mol) = -77.08
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(590), C4H6(30); C7H9(590), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(590)=C4H6(30)+C3H3(309) 1.000e+13 0.000 0.000
1541. C4H6(30) + C3H3(309) C7H9(591) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2-4.0-1.3+0.1
Arrhenius(A=(0.354,'cm^3/(mol*s)'), n=2.94, Ea=(121.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;allene_unsub] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -28.51
S298 (cal/mol*K) = -46.01
G298 (kcal/mol) = -14.80
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C7H9(591); C3H3(309), C7H9(591); ! Exact match found for rate rule [diene_unsub_unsub_out;diene_in_2H;allene_unsub] ! Multiplied by reaction path degeneracy 2 C4H6(30)+C3H3(309)=C7H9(591) 3.540e-01 2.940 29.000
1542. C3H3(309) + C4H7(52) C#CC(38) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.1+4.6+4.8
Arrhenius(A=(285071,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Csrad] for rate rule [C_rad/H2/Ct;Cdpri_Csrad]""")
H298 (kcal/mol) = -31.32
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -30.99
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H3(309), C#CC(38); ! Estimated using template [C_pri_rad;Cdpri_Csrad] for rate rule [C_rad/H2/Ct;Cdpri_Csrad] C3H3(309)+C4H7(52)=C#CC(38)+C4H6(140) 2.851e+11 0.000 6.000
1543. C3H4(41) + C4H6(54) C3H3(309) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.76
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = -46.78
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(41), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H6(54)=C3H3(309)+C4H7(52) 1.295e+11 0.321 1.090
1544. C4H6(54) + C3H4(357) C3H3(309) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = -51.82
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(357), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(54)+C3H4(357)=C3H3(309)+C4H7(52) 1.295e+11 0.321 1.090
1545. C3H4(41) + C4H6(105) C3H3(309) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.16
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -61.08
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H3(309); C3H4(41), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C4H6(105)=C3H3(309)+C4H7(52) 6.447e+06 1.902 -1.131
1546. C4H6(105) + C3H4(357) C3H3(309) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -66.11
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H3(309); C3H4(357), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(105)+C3H4(357)=C3H3(309)+C4H7(52) 6.447e+06 1.902 -1.131
1547. C#CC(38) + C4H6(105) C3H3(309) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+6.0+6.6
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -15.20
S298 (cal/mol*K) = -3.64
G298 (kcal/mol) = -14.11
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H6(105)=C3H3(309)+C4H7(52) 2.076e-02 4.340 0.600
1548. C3H2(525) + C4H8(27) C3H3(309) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -18.65
S298 (cal/mol*K) = -3.24
G298 (kcal/mol) = -17.69
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C3H2(525), C3H3(309); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C3H2(525)+C4H8(27)=C3H3(309)+C4H7(52) 5.080e-04 4.590 7.160
1549. C3H3(309) + C4H7(52) C7H10(592) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.0+4.1+4.7
Arrhenius(A=(0.00645636,'m^3/(mol*s)'), n=2.41, Ea=(39.8231,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CtHH]""")
H298 (kcal/mol) = 4.21
S298 (cal/mol*K) = -26.90
G298 (kcal/mol) = 12.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(592); C3H3(309), C7H10(592); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CtHH] C3H3(309)+C4H7(52)=C7H10(592) 6.456e+03 2.410 9.518
1550. C3H3(309) + C4H7(52) C7H10(593) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.9+4.1+4.8
Arrhenius(A=(0.00753657,'m^3/(mol*s)'), n=2.43222, Ea=(44.0926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CtHH]""")
H298 (kcal/mol) = 3.00
S298 (cal/mol*K) = -22.35
G298 (kcal/mol) = 9.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(593); C3H3(309), C7H10(593); ! Estimated using an average for rate rule [Cd_R;CsJ-CtHH] C3H3(309)+C4H7(52)=C7H10(593) 7.537e+03 2.432 10.538
1551. C3H3(309) + C4H7(52) C7H10(594) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.1+4.9
Arrhenius(A=(0.0223169,'m^3/(mol*s)'), n=2.41, Ea=(55.1347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdCsH]""")
H298 (kcal/mol) = -15.91
S298 (cal/mol*K) = -34.12
G298 (kcal/mol) = -5.74
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(594); C3H3(309), C7H10(594); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdCsH] C3H3(309)+C4H7(52)=C7H10(594) 2.232e+04 2.410 13.178
1552. C3H3(309) + C4H7(52) C7H10(595) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.1+4.9
Arrhenius(A=(0.0223169,'m^3/(mol*s)'), n=2.41, Ea=(55.1347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdCsH]""")
H298 (kcal/mol) = -10.93
S298 (cal/mol*K) = -35.21
G298 (kcal/mol) = -0.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(595); C3H3(309), C7H10(595); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdCsH] C3H3(309)+C4H7(52)=C7H10(595) 2.232e+04 2.410 13.178
1553. C7H10(596) C3H3(309) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.39
S298 (cal/mol*K) = 19.09
G298 (kcal/mol) = -59.08
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(596), C4H7(52); C7H10(596), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(596)=C3H3(309)+C4H7(52) 1.000e+13 0.000 0.000
1554. C7H10(597) C3H3(309) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -48.41
S298 (cal/mol*K) = 18.00
G298 (kcal/mol) = -53.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(597), C4H7(52); C7H10(597), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(597)=C3H3(309)+C4H7(52) 2.000e+13 0.000 0.000
1555. C7H10(598) C3H3(309) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.05
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -61.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(598), C4H7(52); C7H10(598), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(598)=C3H3(309)+C4H7(52) 2.000e+13 0.000 0.000
1556. C7H10(599) C3H3(309) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -50.07
S298 (cal/mol*K) = 22.55
G298 (kcal/mol) = -56.79
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(599), C4H7(52); C7H10(599), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C7H10(599)=C3H3(309)+C4H7(52) 4.000e+13 0.000 0.000
1557. C3H3(309) + C4H7(52) C7H10(600) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.1
Arrhenius(A=(1.18266e+08,'m^3/(mol*s)'), n=-0.285, Ea=(0.259408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;C_pri_rad] + [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;C_rad/H2/Ct]""")
H298 (kcal/mol) = -61.53
S298 (cal/mol*K) = -36.75
G298 (kcal/mol) = -50.58
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H10(600); C3H3(309), C7H10(600); ! Estimated using average of templates [C_sec_rad;C_pri_rad] + [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;C_rad/H2/Ct] C3H3(309)+C4H7(52)=C7H10(600) 1.183e+14 -0.285 0.062
1558. C3H3(309) + C4H7(52) C3H4(356) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -28.88
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -28.31
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C3H3(309), C3H4(356); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C3H3(309)+C4H7(52)=C3H4(356)+C4H6(140) 2.410e+12 0.000 6.000
1559. C3H4(42) + C4H6(54) C3H3(309) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -73.88
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C3H3(309); C3H4(42), C4H7(52); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H6(54)=C3H3(309)+C4H7(52) 1.608e+12 0.246 -0.224
1560. C3H4(42) + C4H6(105) C3H3(309) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -91.56
S298 (cal/mol*K) = -11.37
G298 (kcal/mol) = -88.18
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C3H3(309); C3H4(42), C4H7(52); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C4H6(105)=C3H3(309)+C4H7(52) 4.560e+14 -0.700 0.000
1561. C3H2(526) + C4H8(57) C3H3(309) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.1
Arrhenius(A=(5.16771e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -71.14
S298 (cal/mol*K) = -16.05
G298 (kcal/mol) = -66.36
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H2(526)+C4H8(57)=C3H3(309)+C4H7(52) 5.168e+13 -0.140 1.200
1562. C3H2(526) + C4H8(144) C3H3(309) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.0+7.0
Arrhenius(A=(1.824e+15,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -68.49
S298 (cal/mol*K) = -16.39
G298 (kcal/mol) = -63.61
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H8(144), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H2(526)+C4H8(144)=C3H3(309)+C4H7(52) 1.824e+15 -0.700 0.000
1563. C4H6(105) + C3H4(356) C3H3(309) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.0+6.9+7.4
Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -16.80
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C4H6(105)+C3H4(356)=C3H3(309)+C4H7(52) 1.668e-01 4.340 1.000
1564. C3H3(309) + C4H7(52) C3H2(526) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+2.2+4.1+5.2
Arrhenius(A=(0.0338,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 5.95
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = 4.22
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C3H3(309), C3H2(526); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C4H7(52)=C3H2(526)+C4H8(27) 3.380e-02 4.340 15.200
1565. C3H3(309) + C4H7(52) C7H10(601) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+0.3+1.8+2.7
Arrhenius(A=(1.04,'cm^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ=Cdd]""")
H298 (kcal/mol) = 3.13
S298 (cal/mol*K) = -26.29
G298 (kcal/mol) = 10.97
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(601); C3H3(309), C7H10(601); ! Estimated using an average for rate rule [Cds_Cds;CdsJ=Cdd] C3H3(309)+C4H7(52)=C7H10(601) 1.040e+00 3.050 13.100
1566. C3H3(309) + C4H7(52) C7H10(602) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+0.3+1.8+2.7
Arrhenius(A=(1.04e-06,'m^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ=Cdd]""")
H298 (kcal/mol) = 2.47
S298 (cal/mol*K) = -21.74
G298 (kcal/mol) = 8.95
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(602); C3H3(309), C7H10(602); ! Estimated using an average for rate rule [Cd_R;CdsJ=Cdd] C3H3(309)+C4H7(52)=C7H10(602) 1.040e+00 3.050 13.100
1567. C3H3(309) + C4H7(52) C7H10(603) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+1.0+2.6+3.5
Arrhenius(A=(0.00194625,'m^3/(mol*s)'), n=2.41, Ea=(66.8077,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CdCsH] Ea raised from 61.9 to 66.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.80
S298 (cal/mol*K) = -29.52
G298 (kcal/mol) = 23.60
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(603); C3H3(309), C7H10(603); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CdCsH] ! Ea raised from 61.9 to 66.8 kJ/mol to match endothermicity of reaction. C3H3(309)+C4H7(52)=C7H10(603) 1.946e+03 2.410 15.967
1568. C7H10(604) C3H3(309) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -79.33
S298 (cal/mol*K) = 15.12
G298 (kcal/mol) = -83.84
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(604), C4H7(52); C7H10(604), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(604)=C3H3(309)+C4H7(52) 1.000e+13 0.000 0.000
1569. C7H10(605) C3H3(309) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -80.54
S298 (cal/mol*K) = 19.67
G298 (kcal/mol) = -86.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(605), C4H7(52); C7H10(605), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(605)=C3H3(309)+C4H7(52) 2.000e+13 0.000 0.000
1570. C3H3(309) + C4H7(52) C7H10(606) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_allenic]""")
H298 (kcal/mol) = -61.85
S298 (cal/mol*K) = -37.86
G298 (kcal/mol) = -50.57
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H10(606); C3H3(309), C7H10(606); ! Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_allenic] C3H3(309)+C4H7(52)=C7H10(606) 2.920e+13 0.180 0.124
1571. C#CC(38) + C4H6(143) C3H3(309) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.0+5.8+6.4
Arrhenius(A=(0.01173,'cm^3/(mol*s)'), n=4.34, Ea=(1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.60
S298 (cal/mol*K) = -1.51
G298 (kcal/mol) = -19.15
! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C4H6(143)=C3H3(309)+C4H7(52) 1.173e-02 4.340 0.400
1572. C4H8(43) + C3H2(525) C3H3(309) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -15.54
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = -15.35
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C4H8(43)+C3H2(525)=C3H3(309)+C4H7(52) 5.838e+00 3.867 5.322
1573. C3H3(309) + C4H7(52) C7H10(607) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.9+4.1+4.8
Arrhenius(A=(0.00753657,'m^3/(mol*s)'), n=2.43222, Ea=(44.0926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CtHH]""")
H298 (kcal/mol) = 4.21
S298 (cal/mol*K) = -27.20
G298 (kcal/mol) = 12.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(607); C3H3(309), C7H10(607); ! Estimated using an average for rate rule [Cd_R;CsJ-CtHH] C3H3(309)+C4H7(52)=C7H10(607) 7.537e+03 2.432 10.538
1574. C3H3(309) + C4H7(52) C7H10(608) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.8+5.5
Arrhenius(A=(0.152491,'m^3/(mol*s)'), n=2.36444, Ea=(55.23,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH]""")
H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = -30.53
G298 (kcal/mol) = -7.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(608); C3H3(309), C7H10(608); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH] C3H3(309)+C4H7(52)=C7H10(608) 1.525e+05 2.364 13.200
1575. C3H3(309) + C4H7(52) C7H10(609) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.8+5.5
Arrhenius(A=(0.152491,'m^3/(mol*s)'), n=2.36444, Ea=(55.23,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH]""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(609); C3H3(309), C7H10(609); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH] C3H3(309)+C4H7(52)=C7H10(609) 1.525e+05 2.364 13.200
1576. C7H10(610) C3H3(309) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.05
S298 (cal/mol*K) = 23.95
G298 (kcal/mol) = -61.19
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(610), C4H7(52); C7H10(610), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(610)=C3H3(309)+C4H7(52) 1.000e+13 0.000 0.000
1577. C7H10(611) C3H3(309) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -50.07
S298 (cal/mol*K) = 22.85
G298 (kcal/mol) = -56.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(611), C4H7(52); C7H10(611), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C7H10(611)=C3H3(309)+C4H7(52) 2.000e+13 0.000 0.000
1578. C3H3(309) + C4H7(52) C7H10(612) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.44603e+07,'m^3/(mol*s)'), n=0, Ea=(-0.81588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;C_pri_rad] for rate rule [C_rad/H2/Cd;C_rad/H2/Ct]""")
H298 (kcal/mol) = -62.48
S298 (cal/mol*K) = -34.90
G298 (kcal/mol) = -52.09
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H10(612); C3H3(309), C7H10(612); ! Estimated using template [C_rad/H2/Cd;C_pri_rad] for rate rule [C_rad/H2/Cd;C_rad/H2/Ct] C3H3(309)+C4H7(52)=C7H10(612) 1.446e+13 0.000 -0.195
1579. C3H2(526) + C4H8(145) C3H3(309) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -71.14
S298 (cal/mol*K) = -16.05
G298 (kcal/mol) = -66.36
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C4H8(145), C4H7(52); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H2(526)+C4H8(145)=C3H3(309)+C4H7(52) 4.840e+12 0.000 0.000
1580. C3H4(356) + C4H6(143) C3H3(309) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.8+6.6+7.2
Arrhenius(A=(0.0944,'cm^3/(mol*s)'), n=4.34, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;Cd_rad/NonDeC] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -22.04
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -21.83
! Template reaction: H_Abstraction ! Flux pairs: C4H6(143), C4H7(52); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_rad/NonDeC] ! Multiplied by reaction path degeneracy 4 C3H4(356)+C4H6(143)=C3H3(309)+C4H7(52) 9.440e-02 4.340 0.800
1581. C4H8(43) + C3H2(526) C3H3(309) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+2.9+4.5+5.4
Arrhenius(A=(0.01968,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_Cdd_rad/H] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -2.84
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -1.88
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C3H2(526), C3H3(309); ! Estimated using template [C/H3/Cd;Cd_Cdd_rad/H] for rate rule [C/H3/Cd\H_Cd\H\Cs;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 12 C4H8(43)+C3H2(526)=C3H3(309)+C4H7(52) 1.968e-02 4.340 10.900
1582. C3H3(309) + C4H7(52) C7H10(613) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+0.3+1.8+2.7
Arrhenius(A=(1.04e-06,'m^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ=Cdd]""")
H298 (kcal/mol) = 3.13
S298 (cal/mol*K) = -26.59
G298 (kcal/mol) = 11.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(613); C3H3(309), C7H10(613); ! Estimated using an average for rate rule [Cd_R;CdsJ=Cdd] C3H3(309)+C4H7(52)=C7H10(613) 1.040e+00 3.050 13.100
1583. C3H3(309) + C4H7(52) C7H10(614) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+2.0+3.5+4.4
Arrhenius(A=(0.00827687,'m^3/(mol*s)'), n=2.45, Ea=(62.5342,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CdHH] Ea raised from 59.4 to 62.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.85
S298 (cal/mol*K) = -27.67
G298 (kcal/mol) = 22.09
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C7H10(614); C3H3(309), C7H10(614); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CdHH] ! Ea raised from 59.4 to 62.5 kJ/mol to match endothermicity of reaction. C3H3(309)+C4H7(52)=C7H10(614) 8.277e+03 2.450 14.946
1584. C7H10(615) C3H3(309) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -80.54
S298 (cal/mol*K) = 19.97
G298 (kcal/mol) = -86.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H10(615), C4H7(52); C7H10(615), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H10(615)=C3H3(309)+C4H7(52) 1.000e+13 0.000 0.000
1585. C3H3(309) + C4H7(52) C7H10(616) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.54358e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_allenic]""")
H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -34.27
G298 (kcal/mol) = -52.50
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C7H10(616); C3H3(309), C7H10(616); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_allenic] C3H3(309)+C4H7(52)=C7H10(616) 1.544e+13 -0.033 -0.010
1586. C3H5(40) + C3H4(41) C3H6(18) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.76
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -46.37
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H3(309); C3H4(41), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H4(41)=C3H6(18)+C3H3(309) 2.277e+06 1.870 -1.110
1587. C3H5(40) + C3H4(357) C3H6(18) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -2.54
G298 (kcal/mol) = -51.41
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H3(309); C3H4(357), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H4(357)=C3H6(18)+C3H3(309) 2.277e+06 1.870 -1.110
1588. C3H5(32) + C3H4(41) C3H6(18) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -68.44
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H3(309); C3H4(41), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H4(41)=C3H6(18)+C3H3(309) 6.447e+06 1.902 -1.131
1589. C3H5(32) + C3H4(357) C3H6(18) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -5.68
G298 (kcal/mol) = -73.47
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H3(309); C3H4(357), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H4(357)=C3H6(18)+C3H3(309) 6.447e+06 1.902 -1.131
1590. C3H6(18) + C3H3(309) C6H9(617) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.5+3.7+4.4
Arrhenius(A=(4540,'cm^3/(mol*s)'), n=2.41, Ea=(45.3127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CtHH]""")
H298 (kcal/mol) = -9.78
S298 (cal/mol*K) = -33.93
G298 (kcal/mol) = 0.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H9(617); C3H3(309), C6H9(617); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CtHH] C3H6(18)+C3H3(309)=C6H9(617) 4.540e+03 2.410 10.830
1591. C3H6(18) + C3H3(309) C6H9(618) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.2+4.3+4.9
Arrhenius(A=(9500,'cm^3/(mol*s)'), n=2.41, Ea=(37.7815,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CsJ-CtHH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CtHH]""")
H298 (kcal/mol) = -10.19
S298 (cal/mol*K) = -29.83
G298 (kcal/mol) = -1.30
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H9(618); C3H3(309), C6H9(618); ! Estimated using template [Cds-HH_Cds-CsH;CsJ-CtHH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CtHH] C3H6(18)+C3H3(309)=C6H9(618) 9.500e+03 2.410 9.030
1592. C6H9(619) C3H6(18) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.20
S298 (cal/mol*K) = 26.58
G298 (kcal/mol) = -48.12
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(619), C3H6(18); C6H9(619), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(619)=C3H6(18)+C3H3(309) 1.000e+13 0.000 0.000
1593. C6H9(620) C3H6(18) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -35.22
S298 (cal/mol*K) = 25.48
G298 (kcal/mol) = -42.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(620), C3H6(18); C6H9(620), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(620)=C3H6(18)+C3H3(309) 2.000e+13 0.000 0.000
1594. C6H9(621) C3H6(18) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.86
S298 (cal/mol*K) = 30.68
G298 (kcal/mol) = -50.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(621), C3H6(18); C6H9(621), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(621)=C3H6(18)+C3H3(309) 1.000e+13 0.000 0.000
1595. C6H9(622) C3H6(18) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -36.88
S298 (cal/mol*K) = 29.58
G298 (kcal/mol) = -45.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(622), C3H6(18); C6H9(622), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H9(622)=C3H6(18)+C3H3(309) 2.000e+13 0.000 0.000
1596. C3H4(42) + C3H5(40) C3H6(18) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.87e+13,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -5.68
G298 (kcal/mol) = -73.47
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H3(309); C3H4(42), C3H6(18); ! Estimated using template [C_rad/H2/Cd;Cmethyl_Rrad] for rate rule [C_rad/H2/Cd;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H5(40)=C3H6(18)+C3H3(309) 6.870e+13 -0.350 -0.130
1597. C3H5(32) + C3H4(42) C3H6(18) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -8.82
G298 (kcal/mol) = -95.53
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H3(309); C3H4(42), C3H6(18); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H5(32)+C3H4(42)=C3H6(18)+C3H3(309) 4.560e+14 -0.700 0.000
1598. C3H7(14) + C3H2(526) C3H6(18) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -57.95
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = -55.47
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H7(14), C3H6(18); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C3H7(14)+C3H2(526)=C3H6(18)+C3H3(309) 4.840e+12 0.000 0.000
1599. C3H7(19) + C3H2(526) C3H6(18) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.0+7.0
Arrhenius(A=(1.824e+15,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 12""")
H298 (kcal/mol) = -55.30
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -52.91
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H7(19), C3H6(18); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 12 C3H7(19)+C3H2(526)=C3H6(18)+C3H3(309) 1.824e+15 -0.700 0.000
1600. C3H6(18) + C3H3(309) C6H9(623) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.9+4.7+5.1
Arrhenius(A=(0.00436851,'m^3/(mol*s)'), n=2.41, Ea=(17.7546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CdsJ=Cdd]""")
H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -33.32
G298 (kcal/mol) = -0.13
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H9(623); C3H3(309), C6H9(623); ! Estimated using template [Cds-CsH_Cds-HH;CJ] for rate rule [Cds-CsH_Cds-HH;CdsJ=Cdd] C3H6(18)+C3H3(309)=C6H9(623) 4.369e+03 2.410 4.243
1601. C3H6(18) + C3H3(309) C6H9(624) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.0+4.8+5.3
Arrhenius(A=(2550,'cm^3/(mol*s)'), n=2.562, Ea=(21.0874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Cds-HH_Cds-Cs\H3/H;CJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ=Cdd]""")
H298 (kcal/mol) = -10.72
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = -2.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C6H9(624); C3H3(309), C6H9(624); ! Estimated using template [Cds-HH_Cds-Cs\H3/H;CJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ=Cdd] C3H6(18)+C3H3(309)=C6H9(624) 2.550e+03 2.562 5.040
1602. C6H9(625) C3H6(18) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.14
S298 (cal/mol*K) = 22.60
G298 (kcal/mol) = -72.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(625), C3H6(18); C6H9(625), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(625)=C3H6(18)+C3H3(309) 1.000e+13 0.000 0.000
1603. C6H9(626) C3H6(18) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.55
S298 (cal/mol*K) = 26.70
G298 (kcal/mol) = -74.51
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H9(626), C3H6(18); C6H9(626), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H9(626)=C3H6(18)+C3H3(309) 1.000e+13 0.000 0.000
1604. C3H4(41) + C3H6(20) C3H7(19) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -60.66
S298 (cal/mol*K) = -11.21
G298 (kcal/mol) = -57.32
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H4(41), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H6(20)=C3H7(19)+C3H3(309) 1.295e+11 0.321 1.090
1605. C3H6(20) + C3H4(357) C3H7(19) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -62.36
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H4(357), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C3H4(357)=C3H7(19)+C3H3(309) 1.295e+11 0.321 1.090
1606. CCC(10) + C3H2(525) C3H7(19) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -5.29
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = -6.55
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C3H2(525), C3H3(309); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 CCC(10)+C3H2(525)=C3H7(19)+C3H3(309) 1.210e+12 0.000 0.000
1607. C3H7(19) + C3H3(309) C6H10(627) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.1+4.9+5.4
Arrhenius(A=(0.00989238,'m^3/(mol*s)'), n=2.41, Ea=(22.4506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsCsH]""")
H298 (kcal/mol) = -28.48
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -17.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H10(627); C3H3(309), C6H10(627); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsCsH] C3H7(19)+C3H3(309)=C6H10(627) 9.892e+03 2.410 5.366
1608. C3H7(19) + C3H3(309) C6H10(628) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.1+4.9+5.4
Arrhenius(A=(0.00989238,'m^3/(mol*s)'), n=2.41, Ea=(22.4506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsCsH]""")
H298 (kcal/mol) = -24.50
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -12.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H10(628); C3H3(309), C6H10(628); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsCsH] C3H7(19)+C3H3(309)=C6H10(628) 9.892e+03 2.410 5.366
1609. C3H7(19) + C3H3(309) C6H10(629) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.0+6.9
Arrhenius(A=(1.15e+08,'m^3/(mol*s)'), n=-0.35, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C_pri_rad] for rate rule [C_rad/H/NonDeC;C_rad/H2/Ct]""")
H298 (kcal/mol) = -75.14
S298 (cal/mol*K) = -42.85
G298 (kcal/mol) = -62.38
! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H10(629); C3H3(309), C6H10(629); ! Estimated using template [C_rad/H/NonDeC;C_pri_rad] for rate rule [C_rad/H/NonDeC;C_rad/H2/Ct] C3H7(19)+C3H3(309)=C6H10(629) 1.150e+14 -0.350 -0.065
1610. C3H4(42) + C3H6(20) C3H7(19) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -88.06
S298 (cal/mol*K) = -12.23
G298 (kcal/mol) = -84.42
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C3H4(42), C3H3(309); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H6(20)=C3H7(19)+C3H3(309) 1.608e+12 0.246 -0.224
1611. C3H7(19) + C3H3(309) CCC(10) + C3H2(526) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(0.01262,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;C_rad/H/NonDeC] for rate rule [Cd_Cdd/H2;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -7.41
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = -6.92
! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C3H3(309), C3H2(526); ! Estimated using template [Cd_Cdd/H2;C_rad/H/NonDeC] for rate rule [Cd_Cdd/H2;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 2 C3H7(19)+C3H3(309)=CCC(10)+C3H2(526) 1.262e-02 4.340 5.700
1612. C3H7(19) + C3H3(309) C6H10(630) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(0.00086274,'m^3/(mol*s)'), n=2.41, Ea=(26.3057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsCsH]""")
H298 (kcal/mol) = 1.19
S298 (cal/mol*K) = -35.62
G298 (kcal/mol) = 11.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C6H10(630); C3H3(309), C6H10(630); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsCsH] C3H7(19)+C3H3(309)=C6H10(630) 8.627e+02 2.410 6.287
1613. C3H7(19) + C3H3(309) C6H10(631) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(1.51871e+07,'m^3/(mol*s)'), n=-0.12875, Ea=(-0.00849875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_allenic]""")
H298 (kcal/mol) = -75.42
S298 (cal/mol*K) = -42.24
G298 (kcal/mol) = -62.84
! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C6H10(631); C3H3(309), C6H10(631); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_allenic] C3H7(19)+C3H3(309)=C6H10(631) 1.519e+13 -0.129 -0.002
1614. C3H4(41) + C3H3(309) C#CC(38) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -6.71
G298 (kcal/mol) = -46.96
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(41), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H3(309)=C#CC(38)+C3H3(309) 2.277e+06 1.870 -1.110
1615. C3H3(309) + C3H4(357) C#CC(38) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.36
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -52.00
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(357), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H4(357)=C#CC(38)+C3H3(309) 2.277e+06 1.870 -1.110
1616. C#CC(38) + C3H3(310) C#CC(38) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.5+5.6+6.3
Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(22.4276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -43.30
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -42.76
! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C3H3(310)=C#CC(38)+C3H3(309) 8.582e-01 3.928 5.360
1617. C#CC(38) + C3H3(309) C6H7(632) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+2.8+4.1+4.9
Arrhenius(A=(285,'cm^3/(mol*s)'), n=2.93, Ea=(11.1,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 48 C3H4-4 + C3H3 <=> C6H7-2 in R_Addition_MultipleBond/training""")
H298 (kcal/mol) = -9.37
S298 (cal/mol*K) = -33.96
G298 (kcal/mol) = 0.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H7(632); C3H3(309), C6H7(632); ! Matched reaction 48 C3H4-4 + C3H3 <=> C6H7-2 in R_Addition_MultipleBond/training C#CC(38)+C3H3(309)=C6H7(632) 2.850e+02 2.930 11.100
1618. C#CC(38) + C3H3(309) C6H7(633) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.3+5.5+6.3
Arrhenius(A=(7040,'cm^3/(mol*s)'), n=2.87, Ea=(9.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 47 C3H4-2 + C3H3 <=> C6H7 in R_Addition_MultipleBond/training""")
H298 (kcal/mol) = -10.99
S298 (cal/mol*K) = -32.51
G298 (kcal/mol) = -1.30
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H7(633); C3H3(309), C6H7(633); ! Matched reaction 47 C3H4-2 + C3H3 <=> C6H7 in R_Addition_MultipleBond/training C#CC(38)+C3H3(309)=C6H7(633) 7.040e+03 2.870 9.800
1619. C6H7(634) C#CC(38) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.17
S298 (cal/mol*K) = 30.82
G298 (kcal/mol) = -35.36
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(634), C#CC(38); C6H7(634), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(634)=C#CC(38)+C3H3(309) 1.000e+13 0.000 0.000
1620. C6H7(635) C#CC(38) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -29.74
S298 (cal/mol*K) = 31.04
G298 (kcal/mol) = -38.99
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(635), C#CC(38); C6H7(635), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H7(635)=C#CC(38)+C3H3(309) 2.000e+13 0.000 0.000
1621. C6H7(636) C#CC(38) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.19
S298 (cal/mol*K) = 31.83
G298 (kcal/mol) = -29.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(636), C#CC(38); C6H7(636), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(636)=C#CC(38)+C3H3(309) 1.000e+13 0.000 0.000
1622. C6H7(637) C#CC(38) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -31.71
S298 (cal/mol*K) = 32.80
G298 (kcal/mol) = -41.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(637), C#CC(38); C6H7(637), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H7(637)=C#CC(38)+C3H3(309) 2.000e+13 0.000 0.000
1623. C3H4(42) + C3H3(309) C#CC(38) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(42), C#CC(38); ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/Ct;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H3(309)=C#CC(38)+C3H3(309) 3.451e+13 -0.233 -0.043
1624. C3H5(32) + C3H2(526) C#CC(38) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.40
S298 (cal/mol*K) = -8.77
G298 (kcal/mol) = -55.79
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H5(32), C#CC(38); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C3H2(526)=C#CC(38)+C3H3(309) 6.447e+06 1.902 -1.131
1625. C3H5(39) + C3H2(526) C#CC(38) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(12.8947,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -56.20
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -53.47
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H5(39), C#CC(38); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H5(39)+C3H2(526)=C#CC(38)+C3H3(309) 1.289e+07 1.902 -1.131
1627. C3H3(310) + C3H4(356) C#CC(38) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+6.0+6.8
Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -45.44
! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C3H3(310)+C3H4(356)=C#CC(38)+C3H3(309) 1.815e-01 4.343 7.451
1628. C#CC(38) + C3H3(309) C6H7(638) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.9+4.0+4.6
Arrhenius(A=(0.0996228,'m^3/(mol*s)'), n=2.0266, Ea=(41.2641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-Cs_Ct-H;CJ] for rate rule [Ct-Cs_Ct-H;CdsJ=Cdd]""")
H298 (kcal/mol) = -14.58
S298 (cal/mol*K) = -36.23
G298 (kcal/mol) = -3.78
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H7(638); C3H3(309), C6H7(638); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-Cs_Ct-H;CJ] for rate rule [Ct-Cs_Ct-H;CdsJ=Cdd] C#CC(38)+C3H3(309)=C6H7(638) 9.962e+04 2.027 9.862
1629. C#CC(38) + C3H3(309) C6H7(639) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.1+4.1+4.7
Arrhenius(A=(0.0921358,'m^3/(mol*s)'), n=2.05395, Ea=(39.1307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-H_Ct-Cs;CJ] for rate rule [Ct-H_Ct-Cs;CdsJ=Cdd]""")
H298 (kcal/mol) = -16.55
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -6.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C6H7(639); C3H3(309), C6H7(639); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-H_Ct-Cs;CJ] for rate rule [Ct-H_Ct-Cs;CdsJ=Cdd] C#CC(38)+C3H3(309)=C6H7(639) 9.214e+04 2.054 9.352
1630. C6H7(640) C#CC(38) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.57
S298 (cal/mol*K) = 23.89
G298 (kcal/mol) = -71.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(640), C#CC(38); C6H7(640), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(640)=C#CC(38)+C3H3(309) 1.000e+13 0.000 0.000
1631. C6H7(641) C#CC(38) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.19
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -73.75
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(641), C#CC(38); C6H7(641), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(641)=C#CC(38)+C3H3(309) 1.000e+13 0.000 0.000
1632. C3H4(41) + C3H4(357) C3H5(39) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.76
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -46.37
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H3(309); C3H4(41), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H4(357)=C3H5(39)+C3H3(309) 1.295e+11 0.321 1.090
1633. C3H4(357) + C3H4(357) C3H5(39) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -2.54
G298 (kcal/mol) = -51.41
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C3H3(309); C3H4(357), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(357)+C3H4(357)=C3H5(39)+C3H3(309) 1.295e+11 0.321 1.090
1634. C3H4(42) + C3H4(41) C3H5(39) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.76
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -68.44
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H3(309); C3H4(41), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C3H4(41)=C3H5(39)+C3H3(309) 1.295e+11 0.321 1.090
1635. C3H4(42) + C3H4(357) C3H5(39) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.4+6.5
Arrhenius(A=(323682,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 5""")
H298 (kcal/mol) = -75.16
S298 (cal/mol*K) = -5.68
G298 (kcal/mol) = -73.47
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H3(309); C3H4(357), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 5 C3H4(42)+C3H4(357)=C3H5(39)+C3H3(309) 3.237e+11 0.321 1.090
1636. C3H4(42) + C#CC(38) C3H5(39) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.4+5.6+6.3
Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(24.6765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Ct;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -21.47
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C#CC(38), C3H3(309); ! Estimated using an average for rate rule [C/H3/Ct;Y_rad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C#CC(38)=C3H5(39)+C3H3(309) 8.582e-01 3.928 5.898
1637. C3H5(39) + C3H3(309) C3H6(18) + C3H2(525) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.7+5.3
Arrhenius(A=(6.30936e-10,'m^3/(mol*s)'), n=4.48, Ea=(10.0625,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;Cd_Cd\H2_rad/Cs] for rate rule [Ct/H/NonDeC;Cd_Cd\H2_rad/Cs]""")
H298 (kcal/mol) = -5.26
S298 (cal/mol*K) = -1.54
G298 (kcal/mol) = -4.80
! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H6(18); C3H3(309), C3H2(525); ! Estimated using template [X_H;Cd_Cd\H2_rad/Cs] for rate rule [Ct/H/NonDeC;Cd_Cd\H2_rad/Cs] C3H5(39)+C3H3(309)=C3H6(18)+C3H2(525) 6.309e-04 4.480 2.405
1638. C3H5(39) + C3H3(309) C6H8(642) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+5.8+6.3
Arrhenius(A=(0.0440432,'m^3/(mol*s)'), n=2.41, Ea=(12.9158,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-Cs]""")
H298 (kcal/mol) = -44.65
S298 (cal/mol*K) = -40.53
G298 (kcal/mol) = -32.57
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H8(642); C3H3(309), C6H8(642); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-Cs] C3H5(39)+C3H3(309)=C6H8(642) 4.404e+04 2.410 3.087
1639. C3H5(39) + C3H3(309) C6H8(643) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+5.8+6.3
Arrhenius(A=(0.0440432,'m^3/(mol*s)'), n=2.41, Ea=(12.9158,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-Cs]""")
H298 (kcal/mol) = -57.77
S298 (cal/mol*K) = -41.10
G298 (kcal/mol) = -45.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H8(643); C3H3(309), C6H8(643); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-Cs] C3H5(39)+C3H3(309)=C6H8(643) 4.404e+04 2.410 3.087
1640. C3H5(39) + C3H3(309) C6H8(644) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.90132e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;Cs_rad] for rate rule [Cd_rad/NonDe;C_rad/H2/Ct]""")
H298 (kcal/mol) = -85.73
S298 (cal/mol*K) = -41.69
G298 (kcal/mol) = -73.31
! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C6H8(644); C3H3(309), C6H8(644); ! Estimated using template [Cd_rad;Cs_rad] for rate rule [Cd_rad/NonDe;C_rad/H2/Ct] C3H5(39)+C3H3(309)=C6H8(644) 1.901e+13 0.000 0.000
1641. C3H4(42) + C3H4(42) C3H5(39) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = -8.82
G298 (kcal/mol) = -95.53
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C3H3(309); C3H4(42), C3H5(39); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H4(42)=C3H5(39)+C3H3(309) 1.608e+12 0.246 -0.224
1642. C3H4(42) + C3H4(356) C3H5(39) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+6.0+6.8
Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -24.24
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -24.16
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C3H4(356), C3H3(309); ! Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] ! Multiplied by reaction path degeneracy 4 C3H4(42)+C3H4(356)=C3H5(39)+C3H3(309) 1.815e-01 4.343 7.451
1643. C3H6(18) + C3H2(526) C3H5(39) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+1.8+3.8+5.0
Arrhenius(A=(0.046,'cm^3/(mol*s)'), n=4.34, Ea=(75.1446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 17.96
S298 (cal/mol*K) = -1.04
G298 (kcal/mol) = 18.27
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C3H2(526), C3H3(309); ! Exact match found for rate rule [Cd/H/NonDeC;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 2 C3H6(18)+C3H2(526)=C3H5(39)+C3H3(309) 4.600e-02 4.340 17.960
1644. C3H5(39) + C3H3(309) C6H8(645) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.9+4.7+5.1
Arrhenius(A=(0.00383833,'m^3/(mol*s)'), n=2.41, Ea=(16.7662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CdsJ-Cs]""")
H298 (kcal/mol) = -10.17
S298 (cal/mol*K) = -33.07
G298 (kcal/mol) = -0.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C6H8(645); C3H3(309), C6H8(645); ! Estimated using an average for rate rule [Cds_Cdd;CdsJ-Cs] C3H5(39)+C3H3(309)=C6H8(645) 3.838e+03 2.410 4.007
1645. C3H5(39) + C3H3(309) C6H8(646) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.3+6.3+6.4
Arrhenius(A=(4.29e+09,'cm^3/(mol*s)'), n=0.8, Ea=(-4.30952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cd_allenic] for rate rule [Cd_rad/NonDe;Cd_allenic]""")
H298 (kcal/mol) = -90.94
S298 (cal/mol*K) = -43.96
G298 (kcal/mol) = -77.84
! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C6H8(646); C3H3(309), C6H8(646); ! Estimated using template [Cd_rad;Cd_allenic] for rate rule [Cd_rad/NonDe;Cd_allenic] C3H5(39)+C3H3(309)=C6H8(646) 4.290e+09 0.800 -1.030
1646. C3H4(41) + C3H4(41) C3H5(40) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.16
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -61.08
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(41), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H4(41)=C3H5(40)+C3H3(309) 6.447e+06 1.902 -1.131
1647. C3H4(41) + C3H4(357) C3H5(40) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(12.8947,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -66.11
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(357), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H4(357)=C3H5(40)+C3H3(309) 1.289e+07 1.902 -1.131
1648. C#CC(38) + C3H4(41) C3H5(40) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+6.0+6.6
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -15.20
S298 (cal/mol*K) = -3.64
G298 (kcal/mol) = -14.11
! Template reaction: H_Abstraction ! Flux pairs: C3H4(41), C3H5(40); C#CC(38), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C3H4(41)=C3H5(40)+C3H3(309) 2.076e-02 4.340 0.600
1649. C3H6(18) + C3H2(525) C3H5(40) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.7+6.3
Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -15.54
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -14.94
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C3H2(525), C3H3(309); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C3H6(18)+C3H2(525)=C3H5(40)+C3H3(309) 5.452e-01 3.926 3.573
1650. C3H5(40) + C3H3(309) C6H8(647) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.0+4.1+4.7
Arrhenius(A=(0.00645636,'m^3/(mol*s)'), n=2.41, Ea=(39.8231,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CtHH]""")
H298 (kcal/mol) = 3.12
S298 (cal/mol*K) = -28.46
G298 (kcal/mol) = 11.60
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(647); C3H3(309), C6H8(647); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CtHH] C3H5(40)+C3H3(309)=C6H8(647) 6.456e+03 2.410 9.518
1651. C3H5(40) + C3H3(309) C6H8(648) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.9+4.1+4.8
Arrhenius(A=(0.00753657,'m^3/(mol*s)'), n=2.43222, Ea=(44.0926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CtHH]""")
H298 (kcal/mol) = 2.71
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 10.06
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(648); C3H3(309), C6H8(648); ! Estimated using an average for rate rule [Cd_R;CsJ-CtHH] C3H5(40)+C3H3(309)=C6H8(648) 7.537e+03 2.432 10.538
1652. C3H5(40) + C3H3(309) C6H8(649) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.8+5.5
Arrhenius(A=(0.152491,'m^3/(mol*s)'), n=2.36444, Ea=(55.23,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH]""")
H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = -30.53
G298 (kcal/mol) = -7.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(649); C3H3(309), C6H8(649); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH] C3H5(40)+C3H3(309)=C6H8(649) 1.525e+05 2.364 13.200
1653. C3H5(40) + C3H3(309) C6H8(650) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.8+5.5
Arrhenius(A=(0.152491,'m^3/(mol*s)'), n=2.36444, Ea=(55.23,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH]""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(650); C3H3(309), C6H8(650); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CdHH] C3H5(40)+C3H3(309)=C6H8(650) 1.525e+05 2.364 13.200
1654. C6H8(651) C3H5(40) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.10
S298 (cal/mol*K) = 21.41
G298 (kcal/mol) = -59.48
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(651), C3H5(40); C6H8(651), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(651)=C3H5(40)+C3H3(309) 1.000e+13 0.000 0.000
1655. C6H8(652) C3H5(40) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -48.12
S298 (cal/mol*K) = 20.31
G298 (kcal/mol) = -54.18
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(652), C3H5(40); C6H8(652), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H8(652)=C3H5(40)+C3H3(309) 2.000e+13 0.000 0.000
1656. C6H8(653) C3H5(40) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -53.76
S298 (cal/mol*K) = 25.21
G298 (kcal/mol) = -61.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(653), C3H5(40); C6H8(653), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H8(653)=C3H5(40)+C3H3(309) 2.000e+13 0.000 0.000
1657. C6H8(654) C3H5(40) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -49.78
S298 (cal/mol*K) = 24.11
G298 (kcal/mol) = -56.97
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(654), C3H5(40); C6H8(654), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C6H8(654)=C3H5(40)+C3H3(309) 4.000e+13 0.000 0.000
1658. C3H5(40) + C3H3(309) C6H8(655) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.44603e+07,'m^3/(mol*s)'), n=0, Ea=(-0.81588,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;C_pri_rad] for rate rule [C_rad/H2/Cd;C_rad/H2/Ct]""")
H298 (kcal/mol) = -62.48
S298 (cal/mol*K) = -34.90
G298 (kcal/mol) = -52.09
! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C6H8(655); C3H3(309), C6H8(655); ! Estimated using template [C_rad/H2/Cd;C_pri_rad] for rate rule [C_rad/H2/Cd;C_rad/H2/Ct] C3H5(40)+C3H3(309)=C6H8(655) 1.446e+13 0.000 -0.195
1659. C3H4(42) + C3H4(41) C3H5(40) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -91.56
S298 (cal/mol*K) = -11.37
G298 (kcal/mol) = -88.18
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C3H3(309); C3H4(42), C3H5(40); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H4(41)=C3H5(40)+C3H3(309) 4.560e+14 -0.700 0.000
1660. C3H6(21) + C3H2(526) C3H5(40) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.1
Arrhenius(A=(5.16771e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -70.85
S298 (cal/mol*K) = -12.13
G298 (kcal/mol) = -67.24
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 8 C3H6(21)+C3H2(526)=C3H5(40)+C3H3(309) 5.168e+13 -0.140 1.200
1661. C3H6(20) + C3H2(526) C3H5(40) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -68.20
S298 (cal/mol*K) = -14.60
G298 (kcal/mol) = -63.85
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H6(20), C3H5(40); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C3H6(20)+C3H2(526)=C3H5(40)+C3H3(309) 9.120e+14 -0.700 0.000
1662. C3H4(41) + C3H4(356) C3H5(40) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.0+6.9+7.4
Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;Cd_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -16.80
! Template reaction: H_Abstraction ! Flux pairs: C3H4(41), C3H5(40); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_pri_rad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H4(356)=C3H5(40)+C3H3(309) 1.668e-01 4.340 1.000
1663. C3H6(18) + C3H2(526) C3H5(40) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.6+4.2+5.1
Arrhenius(A=(0.00984,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_Cdd_rad/H] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -2.84
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -1.47
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C3H2(526), C3H3(309); ! Estimated using template [C/H3/Cd;Cd_Cdd_rad/H] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 6 C3H6(18)+C3H2(526)=C3H5(40)+C3H3(309) 9.840e-03 4.340 10.900
1664. C3H5(40) + C3H3(309) C6H8(656) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+0.3+1.8+2.7
Arrhenius(A=(1.04,'cm^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ=Cdd]""")
H298 (kcal/mol) = 2.84
S298 (cal/mol*K) = -27.85
G298 (kcal/mol) = 11.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(656); C3H3(309), C6H8(656); ! Estimated using an average for rate rule [Cds_Cds;CdsJ=Cdd] C3H5(40)+C3H3(309)=C6H8(656) 1.040e+00 3.050 13.100
1665. C3H5(40) + C3H3(309) C6H8(657) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+0.3+1.8+2.7
Arrhenius(A=(1.04e-06,'m^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ=Cdd]""")
H298 (kcal/mol) = 2.18
S298 (cal/mol*K) = -24.05
G298 (kcal/mol) = 9.35
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(657); C3H3(309), C6H8(657); ! Estimated using an average for rate rule [Cd_R;CdsJ=Cdd] C3H5(40)+C3H3(309)=C6H8(657) 1.040e+00 3.050 13.100
1666. C3H5(40) + C3H3(309) C6H8(658) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+2.0+3.5+4.4
Arrhenius(A=(0.00827687,'m^3/(mol*s)'), n=2.45, Ea=(62.5342,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CdHH] Ea raised from 59.4 to 62.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.85
S298 (cal/mol*K) = -27.67
G298 (kcal/mol) = 22.09
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C6H8(658); C3H3(309), C6H8(658); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CdHH] ! Ea raised from 59.4 to 62.5 kJ/mol to match endothermicity of reaction. C3H5(40)+C3H3(309)=C6H8(658) 8.277e+03 2.450 14.946
1667. C6H8(659) C3H5(40) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -79.04
S298 (cal/mol*K) = 17.43
G298 (kcal/mol) = -84.24
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(659), C3H5(40); C6H8(659), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H8(659)=C3H5(40)+C3H3(309) 1.000e+13 0.000 0.000
1668. C6H8(660) C3H5(40) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -79.45
S298 (cal/mol*K) = 21.23
G298 (kcal/mol) = -85.78
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H8(660), C3H5(40); C6H8(660), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H8(660)=C3H5(40)+C3H3(309) 2.000e+13 0.000 0.000
1669. C3H5(40) + C3H3(309) C6H8(661) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.54358e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_allenic]""")
H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -34.27
G298 (kcal/mol) = -52.50
! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C6H8(661); C3H3(309), C6H8(661); ! Estimated using average of templates [Cs_rad;Cd_allenic] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_allenic] C3H5(40)+C3H3(309)=C6H8(661) 1.544e+13 -0.033 -0.010
1670. C3H4(41) + C3H3(309) C3H3(309) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.52
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -44.28
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(41), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C3H3(309)=C3H3(309)+C3H4(356) 6.447e+06 1.902 -1.131
1671. C3H3(309) + C3H4(357) C3H3(309) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -50.92
S298 (cal/mol*K) = -5.40
G298 (kcal/mol) = -49.32
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(357), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H4(357)=C3H3(309)+C3H4(356) 6.447e+06 1.902 -1.131
1672. C3H3(309) + C3H4(356) C6H7(662) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.4+4.6+5.2
Arrhenius(A=(850,'cm^3/(mol*s)'), n=2.81, Ea=(8.9,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 49 C3H4-3 + C3H3 <=> C6H7-3 in R_Addition_MultipleBond/training""")
H298 (kcal/mol) = -11.56
S298 (cal/mol*K) = -29.50
G298 (kcal/mol) = -2.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C6H7(662); C3H3(309), C6H7(662); ! Matched reaction 49 C3H4-3 + C3H3 <=> C6H7-3 in R_Addition_MultipleBond/training C3H3(309)+C3H4(356)=C6H7(662) 8.500e+02 2.810 8.900
1673. C3H3(309) + C3H4(356) C6H7(663) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.3+4.5+5.2
Arrhenius(A=(35200,'cm^3/(mol*s)'), n=2.41, Ea=(48.0323,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CtHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.81
S298 (cal/mol*K) = -36.30
G298 (kcal/mol) = -23.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C6H7(663); C3H3(309), C6H7(663); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CtHH] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H4(356)=C6H7(663) 3.520e+04 2.410 11.480
1674. C6H7(664) C3H3(309) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+10.0+11.0+11.5
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(57.2613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2 Ea raised from 0.0 to 57.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.05
S298 (cal/mol*K) = 34.69
G298 (kcal/mol) = 4.71
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(664), C3H4(356); C6H7(664), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 ! Ea raised from 0.0 to 57.3 kJ/mol to match endothermicity of reaction. C6H7(664)=C3H3(309)+C3H4(356) 1.000e+13 0.000 13.686
1675. C6H7(665) C3H3(309) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -6.27
S298 (cal/mol*K) = 35.14
G298 (kcal/mol) = -16.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(665), C3H4(356); C6H7(665), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H7(665)=C3H3(309)+C3H4(356) 2.000e+13 0.000 0.000
1676. C6H7(666) C3H3(309) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -39.13
S298 (cal/mol*K) = 26.23
G298 (kcal/mol) = -46.95
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(666), C3H4(356); C6H7(666), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(666)=C3H3(309)+C3H4(356) 1.000e+13 0.000 0.000
1677. C6H7(667) C3H3(309) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -34.15
S298 (cal/mol*K) = 25.13
G298 (kcal/mol) = -41.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(667), C3H4(356); C6H7(667), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H7(667)=C3H3(309)+C3H4(356) 2.000e+13 0.000 0.000
1678. C3H4(42) + C3H3(309) C3H3(309) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -71.38
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H3(309); C3H4(42), C3H4(356); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C3H4(42)+C3H3(309)=C3H3(309)+C3H4(356) 4.560e+14 -0.700 0.000
1679. C3H5(39) + C3H2(526) C3H3(309) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -53.76
S298 (cal/mol*K) = -10.00
G298 (kcal/mol) = -50.78
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H5(39), C3H4(356); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H5(39)+C3H2(526)=C3H3(309)+C3H4(356) 9.120e+14 -0.700 0.000
1680. C3H5(40) + C3H2(526) C3H3(309) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.4+5.8+6.0
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -32.96
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -31.05
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H5(40), C3H4(356); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C3H2(526)=C3H3(309)+C3H4(356) 4.820e+12 0.000 6.000
1681. C3H3(309) + C3H4(356) C6H7(668) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.8+5.4+5.7
Arrhenius(A=(5.71172,'m^3/(mol*s)'), n=1.60667, Ea=(14.0025,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Ca;CJ] for rate rule [Cds-HH_Ca;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -28.87
G298 (kcal/mol) = -3.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C6H7(668); C3H3(309), C6H7(668); ! Estimated using template [Cds-HH_Ca;CJ] for rate rule [Cds-HH_Ca;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H4(356)=C6H7(668) 5.712e+06 1.607 3.347
1682. C3H3(309) + C3H4(356) C6H7(669) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+0.6+2.1+3.0
Arrhenius(A=(2.08,'cm^3/(mol*s)'), n=3.05, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CdsJ=Cdd] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.02
S298 (cal/mol*K) = -38.57
G298 (kcal/mol) = -28.53
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C6H7(669); C3H3(309), C6H7(669); ! Exact match found for rate rule [Ca_Cds-HH;CdsJ=Cdd] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C3H4(356)=C6H7(669) 2.080e+00 3.050 13.100
1683. C6H7(670) C3H3(309) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.75
S298 (cal/mol*K) = 27.68
G298 (kcal/mol) = -49.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(670), C3H4(356); C6H7(670), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(670)=C3H3(309)+C3H4(356) 1.000e+13 0.000 0.000
1684. C6H7(671) C3H3(309) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.77
S298 (cal/mol*K) = 22.27
G298 (kcal/mol) = -71.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H7(671), C3H4(356); C6H7(671), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H7(671)=C3H3(309)+C3H4(356) 1.000e+13 0.000 0.000
1685. C#CC(38) + C3H2(525) C3H3(309) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.4+5.5+6.2
Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(25.4569,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -14.34
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -14.35
! Template reaction: H_Abstraction ! Flux pairs: C3H2(525), C3H3(309); C#CC(38), C3H3(309); ! Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C#CC(38)+C3H2(525)=C3H3(309)+C3H3(309) 8.582e-01 3.928 6.084
1686. C3H3(309) + C3H3(309) C6H6(672) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+4.9+5.6
Arrhenius(A=(0.0348585,'m^3/(mol*s)'), n=2.49, Ea=(44.161,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CtHH]""")
H298 (kcal/mol) = -17.17
S298 (cal/mol*K) = -33.47
G298 (kcal/mol) = -7.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(672); C3H3(309), C6H6(672); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CtHH] C3H3(309)+C3H3(309)=C6H6(672) 3.486e+04 2.490 10.555
1687. C3H3(309) + C3H3(309) C6H6(673) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+4.9+5.6
Arrhenius(A=(0.0348585,'m^3/(mol*s)'), n=2.49, Ea=(44.161,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CtHH]""")
H298 (kcal/mol) = -12.92
S298 (cal/mol*K) = -34.42
G298 (kcal/mol) = -2.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(673); C3H3(309), C6H6(673); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CtHH] C3H3(309)+C3H3(309)=C6H6(673) 3.486e+04 2.490 10.555
1688. C6H6(674) C3H3(309) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = 33.24
G298 (kcal/mol) = -26.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(674), C3H3(309); C6H6(674), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H6(674)=C3H3(309)+C3H3(309) 1.000e+13 0.000 0.000
1689. C6H6(675) C3H3(309) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 32.87
G298 (kcal/mol) = -20.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(675), C3H3(309); C6H6(675), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H6(675)=C3H3(309)+C3H3(309) 2.000e+13 0.000 0.000
1690. C6H6(676) C3H3(309) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = 33.68
G298 (kcal/mol) = -33.95
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(676), C3H3(309); C6H6(676), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 8 C6H6(676)=C3H3(309)+C3H3(309) 4.000e+13 0.000 0.000
1691. C3H3(309) + C3H3(309) C6H6(677) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.49005e+07,'m^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C_pri_rad] for rate rule [C_rad/H2/Ct;C_rad/H2/Ct]""")
H298 (kcal/mol) = -63.65
S298 (cal/mol*K) = -37.82
G298 (kcal/mol) = -52.38
! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C6H6(677); C3H3(309), C6H6(677); ! Estimated using template [C_pri_rad;C_pri_rad] for rate rule [C_rad/H2/Ct;C_rad/H2/Ct] C3H3(309)+C3H3(309)=C6H6(677) 1.490e+13 0.000 -0.130
1692. C3H4(41) + C3H2(526) C3H3(309) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(12.8947,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -47.84
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H4(41), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H4(41)+C3H2(526)=C3H3(309)+C3H3(309) 1.289e+07 1.902 -1.131
1693. C3H2(526) + C3H4(357) C3H3(309) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(12.8947,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -55.00
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -52.88
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H4(357), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H2(526)+C3H4(357)=C3H3(309)+C3H3(309) 1.289e+07 1.902 -1.131
1694. C3H2(525) + C3H4(356) C3H3(309) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+6.0+6.8
Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -16.78
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -17.03
! Template reaction: H_Abstraction ! Flux pairs: C3H2(525), C3H3(309); C3H4(356), C3H3(309); ! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C3H2(525)+C3H4(356)=C3H3(309)+C3H3(309) 1.815e-01 4.343 7.451
1695. C#CC(38) + C3H2(526) C3H3(309) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+3.0+4.6+5.6
Arrhenius(A=(0.0306,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -1.64
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = -0.88
! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C3H2(526), C3H3(309); ! Exact match found for rate rule [C/H3/Ct;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 6 C#CC(38)+C3H2(526)=C3H3(309)+C3H3(309) 3.060e-02 4.340 11.500
1696. C3H3(309) + C3H3(309) C6H6(678) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+1.1+2.4+3.1
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=1.64, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ=Cdd]""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -35.74
G298 (kcal/mol) = -11.73
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(678); C3H3(309), C6H6(678); ! Estimated using an average for rate rule [Ct_Ct;CdsJ=Cdd] C3H3(309)+C3H3(309)=C6H6(678) 1.700e+05 1.640 13.800
1697. C3H3(309) + C3H3(309) C6H6(679) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+1.1+2.4+3.1
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=1.64, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ=Cdd]""")
H298 (kcal/mol) = -28.12
S298 (cal/mol*K) = -38.36
G298 (kcal/mol) = -16.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(679); C3H3(309), C6H6(679); ! Estimated using an average for rate rule [Ct_Ct;CdsJ=Cdd] C3H3(309)+C3H3(309)=C6H6(679) 1.700e+05 1.640 13.800
1698. C3H3(309) + C3H3(309) C6H6(680) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+1.9+3.4+4.2
Arrhenius(A=(0.00316335,'m^3/(mol*s)'), n=2.47667, Ea=(57.7796,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CtHH] Ea raised from 53.1 to 57.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.68
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = 21.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(680); C3H3(309), C6H6(680); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CtHH] ! Ea raised from 53.1 to 57.8 kJ/mol to match endothermicity of reaction. C3H3(309)+C3H3(309)=C6H6(680) 3.163e+03 2.477 13.810
1699. C6H6(681) C3H3(309) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -63.37
S298 (cal/mol*K) = 25.94
G298 (kcal/mol) = -71.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(681), C3H3(309); C6H6(681), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H6(681)=C3H3(309)+C3H3(309) 1.000e+13 0.000 0.000
1700. C6H6(682) C3H3(309) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -58.39
S298 (cal/mol*K) = 24.85
G298 (kcal/mol) = -65.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(682), C3H3(309); C6H6(682), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C6H6(682)=C3H3(309)+C3H3(309) 2.000e+13 0.000 0.000
1701. C3H3(309) + C3H3(309) C6H6(683) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cs_rad;Cd_allenic] for rate rule [C_rad/H2/Ct;Cd_allenic]""")
H298 (kcal/mol) = -63.11
S298 (cal/mol*K) = -37.21
G298 (kcal/mol) = -52.03
! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C6H6(683); C3H3(309), C6H6(683); ! Estimated using template [Cs_rad;Cd_allenic] for rate rule [C_rad/H2/Ct;Cd_allenic] C3H3(309)+C3H3(309)=C6H6(683) 5.000e+12 0.000 0.000
1702. C3H4(42) + C3H2(526) C3H3(309) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -78.00
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -74.94
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C3H3(309); C3H4(42), C3H3(309); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 6 C3H4(42)+C3H2(526)=C3H3(309)+C3H3(309) 9.120e+14 -0.700 0.000
1703. C3H2(526) + C3H4(356) C3H3(309) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.8+5.4+6.4
Arrhenius(A=(0.2464,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 8""")
H298 (kcal/mol) = -4.08
S298 (cal/mol*K) = -1.74
G298 (kcal/mol) = -3.56
! Template reaction: H_Abstraction ! Flux pairs: C3H2(526), C3H3(309); C3H4(356), C3H3(309); ! Exact match found for rate rule [Cd_Cdd/H2;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 8 C3H2(526)+C3H4(356)=C3H3(309)+C3H3(309) 2.464e-01 4.340 11.900
1704. C3H3(309) + C3H3(309) C6H6(684) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.0+2.5+3.3
Arrhenius(A=(0.000101674,'m^3/(mol*s)'), n=2.67764, Ea=(57.3048,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_R;CdsJ=Cdd] + [Cds_Cdd;CJ] for rate rule [Cds_Cdd;CdsJ=Cdd] Ea raised from 52.1 to 57.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.45
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = 20.97
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C6H6(684); C3H3(309), C6H6(684); ! Estimated using average of templates [Cd_R;CdsJ=Cdd] + [Cds_Cdd;CJ] for rate rule [Cds_Cdd;CdsJ=Cdd] ! Ea raised from 52.1 to 57.3 kJ/mol to match endothermicity of reaction. C3H3(309)+C3H3(309)=C6H6(684) 1.017e+02 2.678 13.696
1705. C6H6(685) C3H3(309) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -89.01
S298 (cal/mol*K) = 23.36
G298 (kcal/mol) = -95.98
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C6H6(685), C3H3(309); C6H6(685), C3H3(309); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C6H6(685)=C3H3(309)+C3H3(309) 1.000e+13 0.000 0.000
1706. C3H3(309) + C3H3(309) C6H6(686) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.3+6.3+6.4
Arrhenius(A=(4.29e+09,'cm^3/(mol*s)'), n=0.8, Ea=(-4.30952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_allenic;Cd_allenic]""")
H298 (kcal/mol) = -68.67
S298 (cal/mol*K) = -40.54
G298 (kcal/mol) = -56.59
! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C6H6(686); C3H3(309), C6H6(686); ! Exact match found for rate rule [Cd_allenic;Cd_allenic] C3H3(309)+C3H3(309)=C6H6(686) 4.290e+09 0.800 -1.030
1707. C5H5(550) C5H5(687) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+8.6+9.5+10.0
Arrhenius(A=(5.41e+10,'s^-1'), n=0.21, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_DS;multiplebond_intra;radadd_intra_cdsingleH] for rate rule [R5_DS_T;triplebond_intra_H;radadd_intra_cdsingleH]""")
H298 (kcal/mol) = -13.42
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -10.86
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: C5H5(550), C5H5(687); ! Estimated using template [R5_DS;multiplebond_intra;radadd_intra_cdsingleH] for rate rule [R5_DS_T;triplebond_intra_H;radadd_intra_cdsingleH] C5H5(550)=C5H5(687) 5.410e+10 0.210 12.800
1708. C5H5(550) C5H5(688) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+8.7+9.7+10.2
Arrhenius(A=(2.88e+10,'s^-1'), n=0.31, Ea=(12.1,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 11 C5H5 <=> C5H5-2 in Intra_R_Add_Endocyclic/training""")
H298 (kcal/mol) = -27.64
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -25.07
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C5H5(550), C5H5(688); ! Matched reaction 11 C5H5 <=> C5H5-2 in Intra_R_Add_Endocyclic/training C5H5(550)=C5H5(688) 2.880e+10 0.310 12.100
1709. C5H4(689) + H(6) C5H5(550) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+7.3+7.9+8.2
Arrhenius(A=(1.384e+09,'cm^3/(mol*s)'), n=1.64, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;HJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.31
S298 (cal/mol*K) = -20.85
G298 (kcal/mol) = -29.09
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H4(689), C5H5(550); H(6), C5H5(550); ! Exact match found for rate rule [Ct-Cs_Ct-H;HJ] ! Multiplied by reaction path degeneracy 2 C5H4(689)+H(6)=C5H5(550) 1.384e+09 1.640 3.400
1710. C5H5(550) C5H5(690) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+4.4+7.7+9.3
Arrhenius(A=(3.24e+11,'s^-1'), n=0.73, Ea=(177.402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: intra_H_migration ! Flux pairs: C5H5(550), C5H5(690); ! Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd] C5H5(550)=C5H5(690) 3.240e+11 0.730 42.400
1711. C5H5(550) C5H5(691) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+4.9+7.6+8.9
Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.74
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -33.84
! Template reaction: intra_H_migration ! Flux pairs: C5H5(550), C5H5(691); ! Estimated using template [R3H_DS;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/Ct] ! Multiplied by reaction path degeneracy 2 C5H5(550)=C5H5(691) 1.846e+10 0.740 34.700
1712. C5H5(692) C5H5(550) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+5.2+7.4+8.6
Arrhenius(A=(2.468e+06,'s^-1'), n=1.554, Ea=(111.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cd_H_out_singleH] for rate rule [R5H_TSSD;Ct_rad_out;Cd_H_out_singleH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29
! Template reaction: intra_H_migration ! Flux pairs: C5H5(692), C5H5(550); ! Estimated using template [R5H_RSSR;Y_rad_out;Cd_H_out_singleH] for rate rule [R5H_TSSD;Ct_rad_out;Cd_H_out_singleH] ! Multiplied by reaction path degeneracy 2 C5H5(692)=C5H5(550) 2.468e+06 1.554 26.636
1713. C3H3(309) + C2H2(26) C5H5(550) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(7.76815e+06,'m^3/(mol*s)'), n=0.218181, Ea=(-0.996586,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Y_rad] for rate rule [C_rad/H2/Ct;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -87.35
S298 (cal/mol*K) = -38.87
G298 (kcal/mol) = -75.77
! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C5H5(550); C2H2(26), C5H5(550); ! Estimated using template [C_pri_rad;Y_rad] for rate rule [C_rad/H2/Ct;Y_rad] ! Multiplied by reaction path degeneracy 2 C3H3(309)+C2H2(26)=C5H5(550) 7.768e+12 0.218 -0.238
1714. C2H(31) + C3H4(41) C5H5(550) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(4.76526e+07,'m^3/(mol*s)'), n=-0.065625, Ea=(-0.080542,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_rad/H2/Cd] for rate rule [Ct_rad/Ct;C_rad/H2/Cd]""")
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = -40.17
G298 (kcal/mol) = -90.79
! Template reaction: R_Recombination ! Flux pairs: C2H(31), C5H5(550); C3H4(41), C5H5(550); ! Estimated using template [Y_rad;C_rad/H2/Cd] for rate rule [Ct_rad/Ct;C_rad/H2/Cd] C2H(31)+C3H4(41)=C5H5(550) 4.765e+13 -0.066 -0.019
1715. C5H4(693) + H(6) C5H5(550) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;H_rad]""")
H298 (kcal/mol) = -76.06
S298 (cal/mol*K) = -25.98
G298 (kcal/mol) = -68.32
! Template reaction: R_Recombination ! Flux pairs: C5H4(693), C5H5(550); H(6), C5H5(550); ! Estimated using an average for rate rule [C_rad/H/TwoDe;H_rad] C5H4(693)+H(6)=C5H5(550) 2.000e+13 0.000 0.000
1716. C5H4(694) + H(6) C5H5(550) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -109.00
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -100.29
! Template reaction: R_Recombination ! Flux pairs: C5H4(694), C5H5(550); H(6), C5H5(550); ! Estimated using an average for rate rule [Y_rad;H_rad] C5H4(694)+H(6)=C5H5(550) 1.142e+13 0.062 -0.244
1717. C5H4(695) + H(6) C5H5(550) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Ct_rad/Ct]""")
H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -29.53
G298 (kcal/mol) = -123.90
! Template reaction: R_Recombination ! Flux pairs: H(6), C5H5(550); C5H4(695), C5H5(550); ! Exact match found for rate rule [H_rad;Ct_rad/Ct] C5H4(695)+H(6)=C5H5(550) 1.810e+14 0.000 0.000
1718. C5H6(696) + C2H5(5) C5H5(550) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -67.66
S298 (cal/mol*K) = -10.23
G298 (kcal/mol) = -64.62
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H6(696), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C2H5(5)=C5H5(550)+ethane(1) 2.277e+06 1.870 -1.110
1719. C5H6(477) + C2H5(5) C5H5(550) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -12.02
G298 (kcal/mol) = -61.88
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H6(477), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C2H5(5)=C5H5(550)+ethane(1) 2.277e+06 1.870 -1.110
1720. C5H5(550) + ethane(1) C5H6(547) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.9+5.9+6.6
Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C5H5(550), C5H6(547); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 6 C5H5(550)+ethane(1)=C5H6(547)+C2H5(5) 4.248e-02 4.340 3.400
1721. C5H5(550) + CH3(4) C5H4(689) + C(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad]""")
H298 (kcal/mol) = -69.50
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -66.98
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H5(550), C5H4(689); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] C5H5(550)+CH3(4)=C5H4(689)+C(3) 1.138e+06 1.870 -1.110
1722. C5H6(696) + CH2(7) C5H5(550) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -77.33
S298 (cal/mol*K) = -5.70
G298 (kcal/mol) = -75.63
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C5H6(696), C5H5(550); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+CH2(7)=C5H5(550)+CH3(4) 3.400e+08 1.500 -0.890
1723. CH2(7) + C5H6(477) C5H5(550) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.13
S298 (cal/mol*K) = -7.50
G298 (kcal/mol) = -72.90
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C5H6(477), C5H5(550); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C5H6(477)=C5H5(550)+CH3(4) 3.400e+08 1.500 -0.890
1724. C5H5(550) + CH3(4) C5H6(547) + CH2(7) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.7+6.9
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [CH3_rad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -0.43
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.10
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), CH2(7); C5H5(550), C5H6(547); ! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [CH3_rad_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+CH3(4)=C5H6(547)+CH2(7) 3.000e+00 3.520 -7.480
1725. C5H5(550) + CH3(4) C5H4(693) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.9+5.8+6.4
Arrhenius(A=(2.00276e-08,'m^3/(mol*s)'), n=4.34, Ea=(7.322,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -28.75
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -27.76
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_methyl] ! Multiplied by reaction path degeneracy 2 C5H5(550)+CH3(4)=C5H4(693)+C(3) 2.003e-02 4.340 1.750
1726. C5H5(550) + CH3(4) C5H4(694) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+2.1+3.6+4.4
Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(65.7871,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;C_methyl]""")
H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 4.22
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C5H5(550), C5H4(694); ! Exact match found for rate rule [X_H;C_methyl] C5H5(550)+CH3(4)=C5H4(694)+C(3) 8.100e+05 1.870 15.724
1727. C5H4(695) + C(3) C5H5(550) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.2+6.2
Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -27.83
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C5H4(695), C5H5(550); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H4(695)+C(3)=C5H5(550)+CH3(4) 1.812e+12 0.000 0.500
1728. C5H5(550) + CH3(4) C6H8(697) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.4+5.5+6.1
Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2.41, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH]""")
H298 (kcal/mol) = -24.68
S298 (cal/mol*K) = -32.00
G298 (kcal/mol) = -15.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C6H8(697); C5H5(550), C6H8(697); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH] C5H5(550)+CH3(4)=C6H8(697) 1.380e+05 2.410 8.800
1729. C5H5(550) + CH3(4) C6H8(698) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.9+5.9+6.4
Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]""")
H298 (kcal/mol) = -26.30
S298 (cal/mol*K) = -30.55
G298 (kcal/mol) = -17.19
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C6H8(698); C5H5(550), C6H8(698); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH] C5H5(550)+CH3(4)=C6H8(698) 1.780e+05 2.410 7.200
1730. C5H5(550) + CH3(4) C6H8(557) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [C_methyl;Cd_pri_rad]""")
H298 (kcal/mol) = -101.86
S298 (cal/mol*K) = -39.17
G298 (kcal/mol) = -90.19
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C6H8(557); C5H5(550), C6H8(557); ! Exact match found for rate rule [C_methyl;Cd_pri_rad] C5H5(550)+CH3(4)=C6H8(557) 7.230e+13 0.000 0.000
1731. C5H5(550) + C2H5(5) C5H4(689) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -65.79
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = -62.41
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H5(550)+C2H5(5)=C5H4(689)+ethane(1) 1.138e+06 1.870 -1.110
1732. C5H5(550) + C2H5(5) C5H6(547) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -72.55
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C2H5(5)=C5H6(547)+C2H4(8) 4.560e+14 -0.700 0.000
1733. C5H6(696) + C2H4(9) C5H5(550) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -67.66
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -65.44
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C5H6(696), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(696)+C2H4(9)=C5H5(550)+C2H5(5) 2.589e+11 0.321 1.090
1734. C2H4(9) + C5H6(477) C5H5(550) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -62.70
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C5H6(477), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C5H6(477)=C5H5(550)+C2H5(5) 2.589e+11 0.321 1.090
1735. C5H5(550) + C2H5(5) C5H4(693) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.5+4.6+5.2
Arrhenius(A=(1.40014e-10,'m^3/(mol*s)'), n=4.675, Ea=(12.6775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;C_rad/H2/Cs\H3] + [C/H2/TwoDe;C_rad/H2/Cs] for rate rule [C/H2/TwoDe;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -25.04
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -23.18
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C5H5(550), C5H4(693); ! Estimated using average of templates [C_sec;C_rad/H2/Cs\H3] + [C/H2/TwoDe;C_rad/H2/Cs] for rate rule [C/H2/TwoDe;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C2H5(5)=C5H4(693)+ethane(1) 1.400e-04 4.675 3.030
1736. C5H4(694) + ethane(1) C5H5(550) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.5+5.7+6.5
Arrhenius(A=(7.65434e-10,'m^3/(mol*s)'), n=4.9, Ea=(21.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 6 C5H4(694)+ethane(1)=C5H5(550)+C2H5(5) 7.654e-04 4.900 5.060
1737. C5H4(695) + ethane(1) C5H5(550) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H4(695)+ethane(1)=C5H5(550)+C2H5(5) 3.612e+12 0.000 0.000
1738. C5H5(550) + C2H5(5) C7H10(699) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -12.50
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C7H10(699); C5H5(550), C7H10(699); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H5(550)+C2H5(5)=C7H10(699) 1.400e+04 2.410 8.230
1739. C5H5(550) + C2H5(5) C7H10(700) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -34.25
G298 (kcal/mol) = -14.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C7H10(700); C5H5(550), C7H10(700); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H5(550)+C2H5(5)=C7H10(700) 1.810e+04 2.410 6.630
1740. C5H5(550) + C2H5(5) C7H10(701) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C7H10(701); C5H5(550), C7H10(701); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C5H5(550)+C2H5(5)=C7H10(701) 2.063e+13 0.097 -0.140
1741. C5H6(696) + CH3(4) C5H5(550) + C(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.37
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = -69.19
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H6(696), C5H5(550); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+CH3(4)=C5H5(550)+C(3) 2.277e+06 1.870 -1.110
1742. C5H6(477) + CH3(4) C5H5(550) + C(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.17
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -66.45
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H6(477), C5H5(550); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+CH3(4)=C5H5(550)+C(3) 2.277e+06 1.870 -1.110
1743. C5H5(550) + C(3) C5H6(547) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.5+6.1+6.5
Arrhenius(A=(2.99065e-07,'m^3/(mol*s)'), n=3.93, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] + [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -6.54
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C5H5(550), C5H6(547); ! Estimated using average of templates [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] + [C_methane;Cd_pri_rad] for rate rule [C_methane;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C(3)=C5H6(547)+CH3(4) 2.991e-01 3.930 -0.890
1744. C5H5(550) + H(6) C5H4(689) + H2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(678.823,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.90
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = -68.08
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H5(550), C5H4(689); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+H(6)=C5H4(689)+H2(12) 6.788e+08 1.500 -0.890
1745. C5H5(550) + H(6) C5H4(693) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.0+7.8+8.3
Arrhenius(A=(8.44637e-07,'m^3/(mol*s)'), n=4.34, Ea=(-1.4644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -28.15
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = -28.85
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;H_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+H(6)=C5H4(693)+H2(12) 8.446e-01 4.340 -0.350
1746. C5H5(550) + H(6) C5H4(694) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.1+5.3+6.0
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(52.3674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [X_H;H_rad]""")
H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 3.12
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C5H5(550), C5H4(694); ! Exact match found for rate rule [X_H;H_rad] C5H5(550)+H(6)=C5H4(694)+H2(12) 2.400e+08 1.500 12.516
1747. C5H4(695) + H2(12) C5H5(550) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.7+6.8
Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -26.73
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C5H4(695), C5H5(550); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H4(695)+H2(12)=C5H5(550)+H(6) 1.080e+13 0.000 2.170
1748. C5H5(550) + H(6) C5H6(696) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.0+7.6+7.9
Arrhenius(A=(6.92e+08,'cm^3/(mol*s)'), n=1.64, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;HJ]""")
H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -21.99
G298 (kcal/mol) = -26.88
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C5H6(696); C5H5(550), C5H6(696); ! Exact match found for rate rule [Ct-Cs_Ct-H;HJ] C5H5(550)+H(6)=C5H6(696) 6.920e+08 1.640 3.400
1749. C5H5(550) + H(6) C5H6(477) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.4+7.9+8.2
Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.64, Ea=(13.0959,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;HJ]""")
H298 (kcal/mol) = -35.64
S298 (cal/mol*K) = -20.19
G298 (kcal/mol) = -29.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C5H6(477); C5H5(550), C5H6(477); ! Exact match found for rate rule [Ct-H_Ct-Cs;HJ] C5H5(550)+H(6)=C5H6(477) 1.500e+09 1.640 3.130
1750. C5H5(550) + H(6) C5H6(547) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;Cd_pri_rad]""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = -102.61
! Template reaction: R_Recombination ! Flux pairs: H(6), C5H6(547); C5H5(550), C5H6(547); ! Exact match found for rate rule [H_rad;Cd_pri_rad] C5H5(550)+H(6)=C5H6(547) 1.210e+14 0.000 0.000
1751. C5H6(696) + C2H3(13) C5H5(550) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -9.58
G298 (kcal/mol) = -74.91
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C5H5(550); C5H6(696), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C2H3(13)=C5H5(550)+C2H4(8) 6.447e+06 1.902 -1.131
1752. C2H3(13) + C5H6(477) C5H5(550) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -11.37
G298 (kcal/mol) = -72.17
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C5H5(550); C5H6(477), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C5H6(477)=C5H5(550)+C2H4(8) 6.447e+06 1.902 -1.131
1753. C5H4(693) + C2H5(5) C5H5(550) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -40.03
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = -38.26
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C2H5(5)=C5H5(550)+C2H4(8) 1.500e+11 0.000 0.000
1754. C5H5(550) + C2H4(8) C5H6(547) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.3+5.5+6.2
Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -0.82
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C2H4(8)=C5H6(547)+C2H3(13) 3.700e-02 4.340 6.100
1755. C5H5(550) + C2H4(8) C7H9(702) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.3+5.8+6.2
Arrhenius(A=(28600,'cm^3/(mol*s)'), n=2.41, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.25
S298 (cal/mol*K) = -32.05
G298 (kcal/mol) = -25.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C7H9(702); C5H5(550), C7H9(702); ! Exact match found for rate rule [Cds-HH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C2H4(8)=C7H9(702) 2.860e+04 2.410 1.800
1756. C7H9(703) C5H5(550) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.31
S298 (cal/mol*K) = 23.43
G298 (kcal/mol) = -47.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(703), C2H4(8); C7H9(703), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(703)=C5H5(550)+C2H4(8) 1.000e+13 0.000 0.000
1757. C7H9(704) C5H5(550) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.93
S298 (cal/mol*K) = 24.88
G298 (kcal/mol) = -49.35
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(704), C2H4(8); C7H9(704), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(704)=C5H5(550)+C2H4(8) 1.000e+13 0.000 0.000
1758. C5H6(696) + H(6) C5H5(550) + H2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(1357.65,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -70.77
S298 (cal/mol*K) = -1.62
G298 (kcal/mol) = -70.29
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H6(696), C5H5(550); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(696)+H(6)=C5H5(550)+H2(12) 1.358e+09 1.500 -0.890
1759. C5H6(477) + H(6) C5H5(550) + H2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(1357.65,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -68.57
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -67.55
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H6(477), C5H5(550); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(477)+H(6)=C5H5(550)+H2(12) 1.358e+09 1.500 -0.890
1760. C5H5(550) + H2(12) C5H6(547) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.5+6.6+6.7
Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.99
S298 (cal/mol*K) = -5.20
G298 (kcal/mol) = -5.44
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C5H5(550), C5H6(547); ! Estimated using template [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+H2(12)=C5H6(547)+H(6) 2.000e+00 3.520 -7.480
1761. C5H5(550) + C3H7(14) C5H4(689) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -65.79
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = -62.41
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H5(550)+C3H7(14)=C5H4(689)+CCC(10) 1.138e+06 1.870 -1.110
1762. C5H5(550) + C3H7(14) C5H6(547) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -76.07
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H7(14)=C5H6(547)+C3H6(18) 2.420e+12 0.000 0.000
1763. C5H6(696) + C3H6(20) C5H5(550) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.01
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -62.05
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C5H6(696), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H6(20)=C5H5(550)+C3H7(14) 1.295e+11 0.321 1.090
1764. C3H6(20) + C5H6(477) C5H5(550) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -62.81
S298 (cal/mol*K) = -11.74
G298 (kcal/mol) = -59.32
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C5H6(477), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C5H6(477)=C5H5(550)+C3H7(14) 1.295e+11 0.321 1.090
1765. C5H6(696) + C3H6(21) C5H5(550) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(4.55368,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -67.66
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = -65.44
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C5H6(696), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(696)+C3H6(21)=C5H5(550)+C3H7(14) 4.554e+06 1.870 -1.110
1766. C3H6(21) + C5H6(477) C5H5(550) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(4.55368,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -62.70
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C5H6(477), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C5H6(477)=C5H5(550)+C3H7(14) 4.554e+06 1.870 -1.110
1767. C5H5(550) + C3H7(14) C5H6(547) + C3H6(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.6+6.3
Arrhenius(A=(0.02124,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C5H5(550), C5H6(547); ! Estimated using template [C/H3/Cs;Cd_pri_rad] for rate rule [C/H3/Cs;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C3H7(14)=C5H6(547)+C3H6(21) 2.124e-02 4.340 3.400
1768. C5H5(550) + C3H7(14) C5H4(693) + CCC(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.2+5.0+5.6
Arrhenius(A=(2.30634e-09,'m^3/(mol*s)'), n=4.34, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -25.04
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -23.18
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H7(14)=C5H4(693)+CCC(10) 2.306e-03 4.340 1.050
1769. C5H4(694) + CCC(10) C5H5(550) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C5H4(694)+CCC(10)=C5H5(550)+C3H7(14) 1.866e-04 4.870 3.500
1770. C5H4(695) + CCC(10) C5H5(550) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H4(695)+CCC(10)=C5H5(550)+C3H7(14) 1.866e-04 4.870 3.500
1771. C5H5(550) + C3H7(14) C8H12(705) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -12.50
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C8H12(705); C5H5(550), C8H12(705); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H5(550)+C3H7(14)=C8H12(705) 1.400e+04 2.410 8.230
1772. C5H5(550) + C3H7(14) C8H12(706) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -34.25
G298 (kcal/mol) = -14.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C8H12(706); C5H5(550), C8H12(706); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H5(550)+C3H7(14)=C8H12(706) 1.810e+04 2.410 6.630
1773. C5H5(550) + C3H7(14) C8H12(707) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C8H12(707); C5H5(550), C8H12(707); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C5H5(550)+C3H7(14)=C8H12(707) 2.063e+13 0.097 -0.140
1774. C5H5(550) + C2H3(13) C5H4(689) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -75.89
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -72.70
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C5H5(550), C5H4(689); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H5(550)+C2H3(13)=C5H4(689)+C2H4(8) 3.224e+06 1.902 -1.131
1775. C5H5(550) + C2H3(13) C5H6(547) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.88
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C5H5(550), C5H6(547); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C2H3(13)=C5H6(547)+C#C(25) 6.447e+06 1.902 -1.131
1776. C5H6(696) + C2H2(26) C5H5(550) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -76.14
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C5H5(550); C5H6(696), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(696)+C2H2(26)=C5H5(550)+C2H3(13) 2.589e+11 0.321 1.090
1777. C5H6(477) + C2H2(26) C5H5(550) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -73.41
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C5H5(550); C5H6(477), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(477)+C2H2(26)=C5H5(550)+C2H3(13) 2.589e+11 0.321 1.090
1778. C5H6(547) + C2H2(26) C5H5(550) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.2+4.8+5.8
Arrhenius(A=(0.00780203,'m^3/(mol*s)'), n=2.88146, Ea=(63.1053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C5H6(547), C5H5(550); ! Estimated using template [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Y_rad] ! Multiplied by reaction path degeneracy 4 C5H6(547)+C2H2(26)=C5H5(550)+C2H3(13) 7.802e+03 2.881 15.083
1779. C5H5(550) + C2H3(13) C5H4(693) + C2H4(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.1+5.7+6.2
Arrhenius(A=(3.34883e-08,'m^3/(mol*s)'), n=4.12, Ea=(-3.95388,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.14
S298 (cal/mol*K) = -5.58
G298 (kcal/mol) = -33.48
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C5H5(550), C5H4(693); ! Estimated using average of templates [C_sec;Cd_Cd\H2_pri_rad] + [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C2H3(13)=C5H4(693)+C2H4(8) 3.349e-02 4.120 -0.945
1780. C5H5(550) + C2H3(13) C5H4(694) + C2H4(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+3.9+4.7+5.3
Arrhenius(A=(2.9508e-08,'m^3/(mol*s)'), n=3.92667, Ea=(6.95939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -1.50
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C5H5(550), C5H4(694); ! Estimated using an average for rate rule [X_H;Cd_Cd\H2_pri_rad] C5H5(550)+C2H3(13)=C5H4(694)+C2H4(8) 2.951e-02 3.927 1.663
1781. C5H4(695) + C2H4(8) C5H5(550) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.0+5.8+6.2
Arrhenius(A=(194.324,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -22.11
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C5H4(695), C5H5(550); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H4(695)+C2H4(8)=C5H5(550)+C2H3(13) 1.943e+08 1.441 7.541
1782. C5H5(550) + C2H3(13) C7H8(708) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.9+6.4
Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")
H298 (kcal/mol) = -39.62
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -28.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C7H8(708); C5H5(550), C7H8(708); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H5(550)+C2H3(13)=C7H8(708) 9.460e+04 2.410 4.970
1783. C5H5(550) + C2H3(13) C7H8(709) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.6+6.2+6.7
Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")
H298 (kcal/mol) = -41.59
S298 (cal/mol*K) = -36.62
G298 (kcal/mol) = -30.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C7H8(709); C5H5(550), C7H8(709); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H5(550)+C2H3(13)=C7H8(709) 1.220e+05 2.410 3.370
1784. C5H5(550) + C2H3(13) C7H8(710) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")
H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -45.24
G298 (kcal/mol) = -103.67
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C7H8(710); C5H5(550), C7H8(710); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C5H5(550)+C2H3(13)=C7H8(710) 7.230e+13 0.000 0.000
1785. C5H4(693) + C2H3(13) C5H5(550) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.71
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C2H3(13), C#C(25); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C2H3(13)=C5H5(550)+C#C(25) 2.277e+06 1.870 -1.110
1786. C5H6(547) + C2H(31) C5H5(550) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.5+5.9
Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -20.87
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C5H6(547), C5H5(550); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(547)+C2H(31)=C5H5(550)+C#C(25) 9.716e+07 1.441 7.541
1787. C5H5(550) + C#C(25) C7H7(711) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.6+5.1+5.4
Arrhenius(A=(251000,'cm^3/(mol*s)'), n=1.9, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -29.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C7H7(711); C5H5(550), C7H7(711); ! Exact match found for rate rule [Ct-H_Ct-H;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C#C(25)=C7H7(711) 2.510e+05 1.900 2.110
1788. C7H7(712) C5H5(550) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.26
S298 (cal/mol*K) = 26.64
G298 (kcal/mol) = -43.20
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H7(712), C#C(25); C7H7(712), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H7(712)=C5H5(550)+C#C(25) 1.000e+13 0.000 0.000
1789. C7H7(713) C5H5(550) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 28.40
G298 (kcal/mol) = -45.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H7(713), C#C(25); C7H7(713), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H7(713)=C5H5(550)+C#C(25) 1.000e+13 0.000 0.000
1790. C5H5(550) + C3H5(32) C5H4(689) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -75.89
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -73.52
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C5H5(550), C5H4(689); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H5(550)+C3H5(32)=C5H4(689)+C3H6(18) 3.224e+06 1.902 -1.131
1791. C5H5(550) + C3H5(32) C5H6(547) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -76.39
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C5H5(550), C5H6(547); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H5(550)+C3H5(32)=C5H6(547)+C#CC(38) 3.224e+06 1.902 -1.131
1792. C5H6(696) + C3H4(41) C5H5(550) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -48.16
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -46.31
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H5(550); C5H6(696), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H4(41)=C5H5(550)+C3H5(32) 2.277e+06 1.870 -1.110
1793. C3H4(41) + C5H6(477) C5H5(550) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -45.96
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = -43.57
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H5(550); C5H6(477), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C5H6(477)=C5H5(550)+C3H5(32) 2.277e+06 1.870 -1.110
1794. C5H5(550) + C3H5(32) C5H6(547) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.9+5.7+6.3
Arrhenius(A=(9.55296e-09,'m^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -29.60
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -29.42
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C5H5(550), C5H6(547); ! Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/OneDe;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C3H5(32)=C5H6(547)+C3H4(41) 9.553e-03 4.340 0.300
1795. C5H5(550) + C3H5(32) C5H6(547) + C3H4(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(42); C5H5(550), C5H6(547); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C3H5(32)=C5H6(547)+C3H4(42) 1.000e+00 3.520 -7.480
1796. C5H5(550) + C3H5(32) C5H4(693) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.5+7.0
Arrhenius(A=(2.15666e-08,'m^3/(mol*s)'), n=4.34, Ea=(-11.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.14
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -34.30
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C5H5(550), C5H4(693); ! Estimated using template [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(32)=C5H4(693)+C3H6(18) 2.157e-02 4.340 -2.750
1797. C5H5(550) + C3H5(32) C5H4(694) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1e-06,'m^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C5H5(550), C5H4(694); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs_pri_rad] C5H5(550)+C3H5(32)=C5H4(694)+C3H6(18) 1.000e+00 3.520 -7.480
1798. C5H4(695) + C3H6(18) C5H5(550) + C3H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.5+5.9
Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(32); C5H4(695), C5H5(550); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H4(695)+C3H6(18)=C5H5(550)+C3H5(32) 9.716e+07 1.441 7.541
1799. C5H5(550) + C3H5(32) C8H10(714) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.9+6.4
Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")
H298 (kcal/mol) = -39.62
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -28.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C8H10(714); C5H5(550), C8H10(714); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H5(550)+C3H5(32)=C8H10(714) 9.460e+04 2.410 4.970
1800. C5H5(550) + C3H5(32) C8H10(715) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.6+6.2+6.7
Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")
H298 (kcal/mol) = -41.59
S298 (cal/mol*K) = -36.62
G298 (kcal/mol) = -30.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C8H10(715); C5H5(550), C8H10(715); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H5(550)+C3H5(32)=C8H10(715) 1.220e+05 2.410 3.370
1801. C5H5(550) + C3H5(32) C8H10(716) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")
H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -45.24
G298 (kcal/mol) = -103.67
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C8H10(716); C5H5(550), C8H10(716); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C5H5(550)+C3H5(32)=C8H10(716) 7.230e+13 0.000 0.000
1802. C5H5(550) + C4H7(28) C5H4(689) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -65.79
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -62.82
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H5(550)+C4H7(28)=C5H4(689)+C4H8(27) 1.138e+06 1.870 -1.110
1803. C5H5(550) + C4H7(28) C5H6(547) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -81.90
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -78.38
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(28)=C5H6(547)+C4H6(30) 2.420e+12 0.000 0.000
1804. C5H6(696) + C4H6(54) C5H5(550) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -38.75
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = -39.97
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H5(550); C5H6(696), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H6(54)=C5H5(550)+C4H7(28) 1.295e+11 0.321 1.090
1805. C5H6(477) + C4H6(54) C5H5(550) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.55
S298 (cal/mol*K) = 2.28
G298 (kcal/mol) = -37.23
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H5(550); C5H6(477), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C4H6(54)=C5H5(550)+C4H7(28) 1.295e+11 0.321 1.090
1806. C5H6(696) + C4H6(34) C5H5(550) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -75.73
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C5H5(550); C5H6(696), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H6(34)=C5H5(550)+C4H7(28) 6.447e+06 1.902 -1.131
1807. C4H6(34) + C5H6(477) C5H5(550) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -73.00
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C5H5(550); C5H6(477), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C5H6(477)=C5H5(550)+C4H7(28) 6.447e+06 1.902 -1.131
1808. C5H4(693) + C4H8(16) C5H5(550) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+5.9+6.1
Arrhenius(A=(638.848,'m^3/(mol*s)'), n=1, Ea=(1.94556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -42.80
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -42.12
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H8(16), C4H7(28); ! Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C5H4(693)+C4H8(16)=C5H5(550)+C4H7(28) 6.388e+08 1.000 0.465
1809. C5H4(693) + C4H8(57) C5H5(550) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -40.15
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -38.55
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C4H8(57)=C5H5(550)+C4H7(28) 1.500e+11 0.000 0.000
1810. C5H5(550) + C4H7(28) C5H6(547) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C5H5(550), C5H6(547); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C4H7(28)=C5H6(547)+C4H6(55) 8.420e-01 3.500 9.670
1811. C5H5(550) + C4H7(28) C5H6(547) + C4H6(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+5.9
Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(34); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(28)=C5H6(547)+C4H6(34) 1.850e-02 4.340 6.100
1812. C5H5(550) + C4H7(28) C5H4(693) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.2+5.0+5.6
Arrhenius(A=(2.30634e-09,'m^3/(mol*s)'), n=4.34, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -25.04
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -23.59
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(28)=C5H4(693)+C4H8(27) 2.306e-03 4.340 1.050
1813. C5H4(694) + C4H8(27) C5H5(550) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+3.1+4.5+5.3
Arrhenius(A=(0.000714241,'m^3/(mol*s)'), n=2.92848, Ea=(47.9901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H4(694)+C4H8(27)=C5H5(550)+C4H7(28) 7.142e+02 2.928 11.470
1814. C5H4(695) + C4H8(27) C5H5(550) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H4(695)+C4H8(27)=C5H5(550)+C4H7(28) 1.806e+12 0.000 0.000
1815. C5H5(550) + C4H7(28) C9H12(717) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.4+5.0+5.4
Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")
H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -23.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H12(717); C5H5(550), C9H12(717); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C5H5(550)+C4H7(28)=C9H12(717) 6.870e+03 2.410 3.280
1816. C5H5(550) + C4H7(28) C9H12(718) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H]""")
H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -25.33
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H12(718); C5H5(550), C9H12(718); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CdsJ-H] C5H5(550)+C4H7(28)=C9H12(718) 1.440e+04 2.410 1.490
1817. C5H5(550) + C4H7(28) C9H12(719) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -12.50
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H12(719); C5H5(550), C9H12(719); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H5(550)+C4H7(28)=C9H12(719) 1.400e+04 2.410 8.230
1818. C5H5(550) + C4H7(28) C9H12(720) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -34.25
G298 (kcal/mol) = -14.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H12(720); C5H5(550), C9H12(720); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H5(550)+C4H7(28)=C9H12(720) 1.810e+04 2.410 6.630
1819. C9H12(721) C5H5(550) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.43
S298 (cal/mol*K) = 24.25
G298 (kcal/mol) = -47.66
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(721), C4H7(28); C9H12(721), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(721)=C5H5(550)+C4H7(28) 1.000e+13 0.000 0.000
1820. C9H12(722) C5H5(550) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.05
S298 (cal/mol*K) = 25.70
G298 (kcal/mol) = -49.71
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(722), C4H7(28); C9H12(722), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(722)=C5H5(550)+C4H7(28) 1.000e+13 0.000 0.000
1821. C9H12(723) C5H5(550) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.09
S298 (cal/mol*K) = 28.12
G298 (kcal/mol) = -49.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(723), C4H7(28); C9H12(723), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(723)=C5H5(550)+C4H7(28) 1.000e+13 0.000 0.000
1822. C9H12(724) C5H5(550) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -43.71
S298 (cal/mol*K) = 29.57
G298 (kcal/mol) = -52.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(724), C4H7(28); C9H12(724), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(724)=C5H5(550)+C4H7(28) 1.000e+13 0.000 0.000
1823. C5H5(550) + C4H7(28) C9H12(725) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C9H12(725); C5H5(550), C9H12(725); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C5H5(550)+C4H7(28)=C9H12(725) 2.063e+13 0.097 -0.140
1824. C5H5(550) + C4H7(50) C5H4(689) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -65.79
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = -62.73
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H5(550)+C4H7(50)=C5H4(689)+CC1CC1(93) 1.138e+06 1.870 -1.110
1825. C5H5(550) + C4H7(50) C5H6(547) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -65.66
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -63.42
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H/NdNd_Csrad] C5H5(550)+C4H7(50)=C5H6(547)+C4H6(87) 8.430e+11 0.000 0.000
1826. C5H6(696) + C4H6(91) C5H5(550) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -72.56
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -69.60
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C5H6(696), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H6(91)=C5H5(550)+C4H7(50) 2.277e+06 1.870 -1.110
1827. C5H6(477) + C4H6(91) C5H5(550) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.36
S298 (cal/mol*K) = -11.74
G298 (kcal/mol) = -66.87
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C5H6(477), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C4H6(91)=C5H5(550)+C4H7(50) 2.277e+06 1.870 -1.110
1828. C5H5(550) + C4H7(50) C5H6(547) + C4H6(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.7+5.9+6.6
Arrhenius(A=(2040,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -5.20
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -6.13
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C5H5(550), C5H6(547); ! Estimated using template [C/H2/NonDeC;Cd_pri_rad] for rate rule [C/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C4H7(50)=C5H6(547)+C4H6(91) 2.040e+03 3.100 8.820
1829. C5H5(550) + C4H7(50) C5H4(693) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.2+5.0+5.6
Arrhenius(A=(2.30634e-09,'m^3/(mol*s)'), n=4.34, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -25.04
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -23.50
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(50)=C5H4(693)+CC1CC1(93) 2.306e-03 4.340 1.050
1830. C5H4(694) + CC1CC1(93) C5H5(550) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.0+5.2+5.9
Arrhenius(A=(2.88152e-06,'m^3/(mol*s)'), n=3.691, Ea=(29.1416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -8.47
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cs\TwoNonDe;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H4(694)+CC1CC1(93)=C5H5(550)+C4H7(50) 2.882e+00 3.691 6.965
1831. C5H4(695) + CC1CC1(93) C5H5(550) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -32.08
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H4(695)+CC1CC1(93)=C5H5(550)+C4H7(50) 1.806e+12 0.000 0.000
1832. C5H5(550) + C4H7(50) C9H12(726) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = -36.00
G298 (kcal/mol) = -12.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C9H12(726); C5H5(550), C9H12(726); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H5(550)+C4H7(50)=C9H12(726) 1.400e+04 2.410 8.230
1833. C5H5(550) + C4H7(50) C9H12(727) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -34.55
G298 (kcal/mol) = -14.46
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C9H12(727); C5H5(550), C9H12(727); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H5(550)+C4H7(50)=C9H12(727) 1.810e+04 2.410 6.630
1834. C5H5(550) + C4H7(50) C9H12(728) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = -87.46
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C9H12(728); C5H5(550), C9H12(728); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cs;Y_rad] for rate rule [C_rad/H2/Cs;Cd_pri_rad] C5H5(550)+C4H7(50)=C9H12(728) 2.063e+13 0.097 -0.140
1835. C5H6(696) + C4H5(36) C5H5(550) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -75.32
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C5H5(550); C5H6(696), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H5(36)=C5H5(550)+C4H6(30) 6.447e+06 1.902 -1.131
1836. C4H5(36) + C5H6(477) C5H5(550) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -10.00
G298 (kcal/mol) = -72.58
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C5H5(550); C5H6(477), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C5H6(477)=C5H5(550)+C4H6(30) 6.447e+06 1.902 -1.131
1837. C5H4(693) + C4H7(28) C5H5(550) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.5+6.5+6.5
Arrhenius(A=(3.88e+12,'cm^3/(mol*s)'), n=0, Ea=(1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.76
S298 (cal/mol*K) = -8.98
G298 (kcal/mol) = -44.09
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C4H7(28)=C5H5(550)+C4H6(30) 3.880e+12 0.000 0.360
1838. C5H4(693) + C4H7(52) C5H5(550) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -30.75
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -29.98
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H7(52), C4H6(30); ! Exact match found for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C4H7(52)=C5H5(550)+C4H6(30) 1.500e+11 0.000 0.000
1839. C5H5(550) + C4H6(30) C5H6(547) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.5+6.2
Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = -11.61
! Template reaction: H_Abstraction ! Flux pairs: C4H6(30), C4H5(106); C5H5(550), C5H6(547); ! Estimated using template [Cd/H/Cd;Cd_pri_rad] for rate rule [Cd/H/Cd;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H6(30)=C5H6(547)+C4H5(106) 1.864e-02 4.340 3.700
1840. C5H5(550) + C4H6(30) C5H6(547) + C4H5(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.3+5.5+6.2
Arrhenius(A=(0.037,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: C4H6(30), C4H5(36); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C4H6(30)=C5H6(547)+C4H5(36) 3.700e-02 4.340 6.100
1841. C5H5(550) + C4H6(30) C9H11(729) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.8+5.4+5.9
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -30.30
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -20.42
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C9H11(729); C5H5(550), C9H11(729); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H6(30)=C9H11(729) 1.810e+04 2.410 3.230
1842. C5H5(550) + C4H6(30) C9H11(730) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.6+6.3+6.7
Arrhenius(A=(490,'cm^3/(mol*s)'), n=3.08, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.06
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = -33.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C9H11(730); C5H5(550), C9H11(730); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H6(30)=C9H11(730) 4.900e+02 3.080 1.400
1843. C9H11(731) C5H5(550) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.50
S298 (cal/mol*K) = 26.40
G298 (kcal/mol) = -39.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H11(731), C4H6(30); C9H11(731), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H11(731)=C5H5(550)+C4H6(30) 1.000e+13 0.000 0.000
1844. C9H11(732) C5H5(550) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.12
S298 (cal/mol*K) = 27.85
G298 (kcal/mol) = -41.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H11(732), C4H6(30); C9H11(732), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H11(732)=C5H5(550)+C4H6(30) 1.000e+13 0.000 0.000
1845. C9H11(733) C5H5(550) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -45.26
S298 (cal/mol*K) = 24.52
G298 (kcal/mol) = -52.57
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H11(733), C4H6(30); C9H11(733), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H11(733)=C5H5(550)+C4H6(30) 1.000e+13 0.000 0.000
1846. C9H11(734) C5H5(550) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.88
S298 (cal/mol*K) = 25.97
G298 (kcal/mol) = -54.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H11(734), C4H6(30); C9H11(734), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H11(734)=C5H5(550)+C4H6(30) 1.000e+13 0.000 0.000
1847. C5H5(550) + C4H6(30) C9H11(735) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-3.5-0.9+0.5
Arrhenius(A=(0.488,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -53.31
S298 (cal/mol*K) = -39.77
G298 (kcal/mol) = -41.46
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C9H11(735); C5H5(550), C9H11(735); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C4H6(30)=C9H11(735) 4.880e-01 2.980 28.100
1848. C5H5(550) + C4H7(52) C5H4(689) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+6.0+5.9
Arrhenius(A=(7.63e+11,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -49.78
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -48.71
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C5H5(550), C5H4(689); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] C5H5(550)+C4H7(52)=C5H4(689)+C4H8(27) 7.630e+11 0.000 -0.550
1849. C5H5(550) + C4H7(52) C5H6(547) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.89
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -64.28
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C4H7(52)=C5H6(547)+C4H6(30) 4.560e+14 -0.700 0.000
1850. C5H5(550) + C4H7(52) C5H6(547) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -52.46
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C5H5(550)+C4H7(52)=C5H6(547)+C4H6(140) 2.410e+12 0.000 6.000
1851. C5H6(696) + C4H6(54) C5H5(550) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.76
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -54.08
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H5(550); C5H6(696), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H6(54)=C5H5(550)+C4H7(52) 1.295e+11 0.321 1.090
1852. C5H6(477) + C4H6(54) C5H5(550) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.56
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -51.34
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H5(550); C5H6(477), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C4H6(54)=C5H5(550)+C4H7(52) 1.295e+11 0.321 1.090
1853. C5H6(696) + C4H6(105) C5H5(550) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.16
S298 (cal/mol*K) = -9.37
G298 (kcal/mol) = -68.37
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C5H5(550); C5H6(696), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C4H6(105)=C5H5(550)+C4H7(52) 6.447e+06 1.902 -1.131
1854. C5H6(477) + C4H6(105) C5H5(550) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.96
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = -65.64
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C5H5(550); C5H6(477), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C4H6(105)=C5H5(550)+C4H7(52) 6.447e+06 1.902 -1.131
1855. C5H4(693) + C4H8(57) C5H5(550) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.1
Arrhenius(A=(1.24579e+06,'m^3/(mol*s)'), n=0, Ea=(0.75312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -56.16
S298 (cal/mol*K) = -11.76
G298 (kcal/mol) = -52.66
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H/TwoDe;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H4(693)+C4H8(57)=C5H5(550)+C4H7(52) 1.246e+12 0.000 0.180
1856. C5H4(693) + C4H8(144) C5H5(550) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -53.51
S298 (cal/mol*K) = -12.10
G298 (kcal/mol) = -49.91
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H4(693)+C4H8(144)=C5H5(550)+C4H7(52) 3.000e+11 0.000 0.000
1857. C5H5(550) + C4H7(52) C5H6(547) + C4H6(105) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+5.9
Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -7.36
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H6(105); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(52)=C5H6(547)+C4H6(105) 1.850e-02 4.340 6.100
1858. C5H5(550) + C4H7(52) C5H4(693) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.9+4.1+4.9
Arrhenius(A=(1.85509e-09,'m^3/(mol*s)'), n=4.34, Ea=(26.5684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -9.03
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = -9.49
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(52)=C5H4(693)+C4H8(27) 1.855e-03 4.340 6.350
1859. C5H4(694) + C4H8(27) C5H5(550) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.49
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C5H4(694)+C4H8(27)=C5H5(550)+C4H7(52) 5.080e-04 4.590 7.160
1860. C5H4(695) + C4H8(27) C5H5(550) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -46.10
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C5H4(695), C5H5(550); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H4(695)+C4H8(27)=C5H5(550)+C4H7(52) 5.080e-04 4.590 7.160
1861. C5H5(550) + C4H7(52) C9H12(736) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.8+5.4+5.7
Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")
H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = -12.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(736); C5H5(550), C9H12(736); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C5H5(550)+C4H7(52)=C9H12(736) 9.722e+03 2.409 1.955
1862. C5H5(550) + C4H7(52) C9H12(737) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = -14.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(737); C5H5(550), C9H12(737); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C5H5(550)+C4H7(52)=C9H12(737) 1.308e+04 2.410 3.043
1863. C5H5(550) + C4H7(52) C9H12(738) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.4+3.9+4.7
Arrhenius(A=(25400,'cm^3/(mol*s)'), n=2.41, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH]""")
H298 (kcal/mol) = -8.91
S298 (cal/mol*K) = -33.72
G298 (kcal/mol) = 1.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(738); C5H5(550), C9H12(738); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH] C5H5(550)+C4H7(52)=C9H12(738) 2.540e+04 2.410 14.850
1864. C5H5(550) + C4H7(52) C9H12(739) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+2.8+4.2+5.0
Arrhenius(A=(32700,'cm^3/(mol*s)'), n=2.41, Ea=(55.438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH]""")
H298 (kcal/mol) = -10.53
S298 (cal/mol*K) = -32.27
G298 (kcal/mol) = -0.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(739); C5H5(550), C9H12(739); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH] C5H5(550)+C4H7(52)=C9H12(739) 3.270e+04 2.410 13.250
1865. C9H12(740) C5H5(550) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.79
S298 (cal/mol*K) = 16.15
G298 (kcal/mol) = -58.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(740), C4H7(52); C9H12(740), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(740)=C5H5(550)+C4H7(52) 1.000e+13 0.000 0.000
1866. C9H12(741) C5H5(550) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.41
S298 (cal/mol*K) = 17.60
G298 (kcal/mol) = -60.66
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(741), C4H7(52); C9H12(741), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(741)=C5H5(550)+C4H7(52) 1.000e+13 0.000 0.000
1867. C9H12(742) C5H5(550) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.45
S298 (cal/mol*K) = 20.71
G298 (kcal/mol) = -60.63
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(742), C4H7(52); C9H12(742), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C9H12(742)=C5H5(550)+C4H7(52) 2.000e+13 0.000 0.000
1868. C9H12(743) C5H5(550) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -57.07
S298 (cal/mol*K) = 22.16
G298 (kcal/mol) = -63.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(743), C4H7(52); C9H12(743), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C9H12(743)=C5H5(550)+C4H7(52) 2.000e+13 0.000 0.000
1869. C5H5(550) + C4H7(52) C9H12(744) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_pri_rad]""")
H298 (kcal/mol) = -86.09
S298 (cal/mol*K) = -40.89
G298 (kcal/mol) = -73.91
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C9H12(744); C5H5(550), C9H12(744); ! Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/CdCs;Cd_pri_rad] C5H5(550)+C4H7(52)=C9H12(744) 2.920e+13 0.180 0.124
1870. C5H5(550) + C4H7(52) C5H4(689) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")
H298 (kcal/mol) = -52.89
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = -51.05
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C5H5(550)+C4H7(52)=C5H4(689)+C4H8(43) 1.138e+06 1.870 -1.110
1871. C5H4(693) + C4H8(145) C5H5(550) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.6+5.8
Arrhenius(A=(319.424,'m^3/(mol*s)'), n=1, Ea=(1.94556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.16
S298 (cal/mol*K) = -11.76
G298 (kcal/mol) = -52.66
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C4H8(145), C4H7(52); ! Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C4H8(145)=C5H5(550)+C4H7(52) 3.194e+08 1.000 0.465
1872. C5H5(550) + C4H7(52) C5H6(547) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H6(143); C5H5(550), C5H6(547); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C4H7(52)=C5H6(547)+C4H6(143) 8.420e-01 3.500 9.670
1873. C5H5(550) + C4H7(52) C5H4(693) + C4H8(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.1+4.4+5.2
Arrhenius(A=(3.64395e-09,'m^3/(mol*s)'), n=4.34, Ea=(28.242,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/TwoDe;C_rad/H2/Cd] for rate rule [C/H2/TwoDe;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = -11.82
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(43); C5H5(550), C5H4(693); ! Estimated using template [C/H2/TwoDe;C_rad/H2/Cd] for rate rule [C/H2/TwoDe;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C4H7(52)=C5H4(693)+C4H8(43) 3.644e-03 4.340 6.750
1874. C5H4(694) + C4H8(43) C5H5(550) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -20.15
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C5H4(694)+C4H8(43)=C5H5(550)+C4H7(52) 5.838e+00 3.867 5.322
1875. C5H4(695) + C4H8(43) C5H5(550) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -2.49
G298 (kcal/mol) = -43.76
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H4(695)+C4H8(43)=C5H5(550)+C4H7(52) 5.838e+00 3.867 5.322
1876. C5H5(550) + C4H7(52) C9H12(745) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -21.11
S298 (cal/mol*K) = -29.63
G298 (kcal/mol) = -12.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(745); C5H5(550), C9H12(745); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C5H5(550)+C4H7(52)=C9H12(745) 1.308e+04 2.410 3.043
1877. C5H5(550) + C4H7(52) C9H12(746) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.1+4.6+5.5
Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")
H298 (kcal/mol) = -9.77
S298 (cal/mol*K) = -30.13
G298 (kcal/mol) = -0.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(746); C5H5(550), C9H12(746); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C5H5(550)+C4H7(52)=C9H12(746) 1.460e+05 2.410 15.090
1878. C5H5(550) + C4H7(52) C9H12(747) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.2+4.5+5.2
Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")
H298 (kcal/mol) = -11.39
S298 (cal/mol*K) = -28.68
G298 (kcal/mol) = -2.84
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H12(747); C5H5(550), C9H12(747); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C5H5(550)+C4H7(52)=C9H12(747) 2.670e+05 2.150 12.300
1879. C9H12(748) C5H5(550) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.45
S298 (cal/mol*K) = 21.01
G298 (kcal/mol) = -60.71
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(748), C4H7(52); C9H12(748), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(748)=C5H5(550)+C4H7(52) 1.000e+13 0.000 0.000
1880. C9H12(749) C5H5(550) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -57.07
S298 (cal/mol*K) = 22.46
G298 (kcal/mol) = -63.77
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H12(749), C4H7(52); C9H12(749), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H12(749)=C5H5(550)+C4H7(52) 1.000e+13 0.000 0.000
1881. C5H5(550) + C4H7(52) C9H12(750) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.86966e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_pri_rad]""")
H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -75.84
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C9H12(750); C5H5(550), C9H12(750); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_pri_rad] C5H5(550)+C4H7(52)=C9H12(750) 5.870e+13 -0.033 -0.010
1882. C5H6(696) + C3H5(40) C5H5(550) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.76
S298 (cal/mol*K) = -3.68
G298 (kcal/mol) = -53.67
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C5H5(550); C5H6(696), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H5(40)=C5H5(550)+C3H6(18) 2.277e+06 1.870 -1.110
1883. C3H5(40) + C5H6(477) C5H5(550) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.56
S298 (cal/mol*K) = -5.48
G298 (kcal/mol) = -50.93
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C5H5(550); C5H6(477), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C5H6(477)=C5H5(550)+C3H6(18) 2.277e+06 1.870 -1.110
1884. C5H6(696) + C3H5(32) C5H5(550) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -75.73
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C5H5(550); C5H6(696), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H5(32)=C5H5(550)+C3H6(18) 6.447e+06 1.902 -1.131
1885. C3H5(32) + C5H6(477) C5H5(550) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -73.00
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C5H5(550); C5H6(477), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C5H6(477)=C5H5(550)+C3H6(18) 6.447e+06 1.902 -1.131
1886. C5H4(693) + C3H7(14) C5H5(550) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.6+5.8
Arrhenius(A=(319.424,'m^3/(mol*s)'), n=1, Ea=(1.94556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.97
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = -41.77
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H7(14), C3H6(18); ! Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C3H7(14)=C5H5(550)+C3H6(18) 3.194e+08 1.000 0.465
1887. C5H4(693) + C3H7(19) C5H5(550) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -40.32
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -39.20
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H4(693)+C3H7(19)=C5H5(550)+C3H6(18) 3.000e+11 0.000 0.000
1888. C5H5(550) + C3H6(18) C5H6(547) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.8+5.6+6.1
Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -23.00
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -22.06
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C5H5(550), C5H6(547); ! Estimated using template [C/H3/Cd;Cd_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C3H6(18)=C5H6(547)+C3H5(40) 6.660e-03 4.340 0.100
1889. C5H5(550) + C3H6(18) C5H6(547) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.3+3.6+4.4
Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C5H5(550), C5H6(547); ! Estimated using template [Cd/H/NonDeC;Cd_pri_rad] for rate rule [Cd/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C3H6(18)=C5H6(547)+C3H5(39) 8.420e-01 3.500 9.670
1890. C5H6(547) + C3H5(32) C5H5(550) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+5.9
Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C5H6(547), C5H5(550); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H6(547)+C3H5(32)=C5H5(550)+C3H6(18) 1.850e-02 4.340 6.100
1891. C5H5(550) + C3H6(18) C8H11(751) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.4+5.0+5.4
Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]""")
H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -36.36
G298 (kcal/mol) = -23.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C8H11(751); C5H5(550), C8H11(751); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H] C5H5(550)+C3H6(18)=C8H11(751) 6.870e+03 2.410 3.280
1892. C5H5(550) + C3H6(18) C8H11(752) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.6+6.0
Arrhenius(A=(14400,'cm^3/(mol*s)'), n=2.41, Ea=(6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H]""")
H298 (kcal/mol) = -34.96
S298 (cal/mol*K) = -32.26
G298 (kcal/mol) = -25.35
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C8H11(752); C5H5(550), C8H11(752); ! Estimated using template [Cds-HH_Cds-CsH;CdsJ-H] for rate rule [Cds-HH_Cds-Cs\H3/H;CdsJ-H] C5H5(550)+C3H6(18)=C8H11(752) 1.440e+04 2.410 1.490
1893. C8H11(753) C5H5(550) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.60
S298 (cal/mol*K) = 23.64
G298 (kcal/mol) = -47.65
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(753), C3H6(18); C8H11(753), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(753)=C5H5(550)+C3H6(18) 1.000e+13 0.000 0.000
1894. C8H11(754) C5H5(550) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.22
S298 (cal/mol*K) = 25.09
G298 (kcal/mol) = -49.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(754), C3H6(18); C8H11(754), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(754)=C5H5(550)+C3H6(18) 1.000e+13 0.000 0.000
1895. C8H11(755) C5H5(550) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.26
S298 (cal/mol*K) = 27.74
G298 (kcal/mol) = -49.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(755), C3H6(18); C8H11(755), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(755)=C5H5(550)+C3H6(18) 1.000e+13 0.000 0.000
1896. C8H11(756) C5H5(550) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -43.88
S298 (cal/mol*K) = 29.19
G298 (kcal/mol) = -52.58
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(756), C3H6(18); C8H11(756), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(756)=C5H5(550)+C3H6(18) 1.000e+13 0.000 0.000
1897. C5H5(550) + C3H7(19) C5H4(689) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -63.14
S298 (cal/mol*K) = -11.08
G298 (kcal/mol) = -59.84
! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C5H5(550)+C3H7(19)=C5H4(689)+CCC(10) 1.138e+06 1.870 -1.110
1898. C5H5(550) + C3H7(19) C5H6(547) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.7+6.6
Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.46
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -73.50
! Template reaction: Disproportionation ! Flux pairs: C3H7(19), C3H6(18); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H5(550)+C3H7(19)=C5H6(547)+C3H6(18) 9.120e+14 -0.700 0.000
1899. C5H6(696) + C3H6(20) C5H5(550) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -67.66
S298 (cal/mol*K) = -10.23
G298 (kcal/mol) = -64.62
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C5H6(696), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H6(20)=C5H5(550)+C3H7(19) 1.295e+11 0.321 1.090
1900. C3H6(20) + C5H6(477) C5H5(550) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -12.02
G298 (kcal/mol) = -61.88
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C5H6(477), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C5H6(477)=C5H5(550)+C3H7(19) 1.295e+11 0.321 1.090
1901. C5H5(550) + C3H7(19) C5H4(693) + CCC(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.6+3.8+4.5
Arrhenius(A=(4.54104e-11,'m^3/(mol*s)'), n=4.66667, Ea=(19.9228,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;C_rad/H/Cs\H3/Cs\H3] + [C/H2/TwoDe;C_rad/H/NonDeC] for rate rule [C/H2/TwoDe;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.39
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -20.62
! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C5H5(550), C5H4(693); ! Estimated using average of templates [C_sec;C_rad/H/Cs\H3/Cs\H3] + [C/H2/TwoDe;C_rad/H/NonDeC] for rate rule [C/H2/TwoDe;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H7(19)=C5H4(693)+CCC(10) 4.541e-05 4.667 4.762
1902. C5H4(694) + CCC(10) C5H5(550) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.7+4.5
Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(23.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.55
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -11.35
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;Y_rad] ! Multiplied by reaction path degeneracy 2 C5H4(694)+CCC(10)=C5H5(550)+C3H7(19) 1.822e-06 5.110 5.690
1903. C5H4(695) + CCC(10) C5H5(550) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -34.97
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C5H4(695), C5H5(550); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H4(695)+CCC(10)=C5H5(550)+C3H7(19) 1.210e+12 0.000 0.000
1904. C5H5(550) + C3H7(19) C8H12(757) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.7+4.7+5.2
Arrhenius(A=(11300,'cm^3/(mol*s)'), n=2.41, Ea=(29.4554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH]""")
H298 (kcal/mol) = -21.48
S298 (cal/mol*K) = -38.10
G298 (kcal/mol) = -10.13
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C8H12(757); C5H5(550), C8H12(757); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH] C5H5(550)+C3H7(19)=C8H12(757) 1.130e+04 2.410 7.040
1905. C5H5(550) + C3H7(19) C8H12(758) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.2+5.0+5.5
Arrhenius(A=(14500,'cm^3/(mol*s)'), n=2.41, Ea=(22.761,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH]""")
H298 (kcal/mol) = -24.10
S298 (cal/mol*K) = -36.65
G298 (kcal/mol) = -13.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C8H12(758); C5H5(550), C8H12(758); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH] C5H5(550)+C3H7(19)=C8H12(758) 1.450e+04 2.410 5.440
1906. C5H5(550) + C3H7(19) C8H12(759) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.3
Arrhenius(A=(5.77511e+07,'m^3/(mol*s)'), n=-0.12875, Ea=(-0.00849875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_pri_rad]""")
H298 (kcal/mol) = -99.66
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -86.17
! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C8H12(759); C5H5(550), C8H12(759); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H/NonDeC;Y_rad] for rate rule [C_rad/H/NonDeC;Cd_pri_rad] C5H5(550)+C3H7(19)=C8H12(759) 5.775e+13 -0.129 -0.002
1907. C5H6(696) + C3H3(309) C5H5(550) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.96
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -54.26
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H5(550); C5H6(696), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H3(309)=C5H5(550)+C#CC(38) 2.277e+06 1.870 -1.110
1908. C5H6(477) + C3H3(309) C5H5(550) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.76
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -51.52
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H5(550); C5H6(477), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C3H3(309)=C5H5(550)+C#CC(38) 2.277e+06 1.870 -1.110
1909. C5H4(693) + C3H5(32) C5H5(550) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad]""")
H298 (kcal/mol) = -43.42
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -42.09
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H5(32), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] C5H4(693)+C3H5(32)=C5H5(550)+C#CC(38) 1.138e+06 1.870 -1.110
1910. C5H4(693) + C3H5(39) C5H5(550) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.22
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -39.76
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H5(39), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C3H5(39)=C5H5(550)+C#CC(38) 2.277e+06 1.870 -1.110
1911. C5H5(550) + C#CC(38) C5H6(547) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+6.0+6.6
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -21.47
! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C5H5(550), C5H6(547); ! Estimated using template [C/H3/Ct;Cd_pri_rad] for rate rule [C/H3/Ct;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C#CC(38)=C5H6(547)+C3H3(309) 2.076e-02 4.340 0.600
1912. C5H6(547) + C3H3(310) C5H5(550) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.5+5.9
Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29
! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C5H6(547), C5H5(550); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(547)+C3H3(310)=C5H5(550)+C#CC(38) 9.716e+07 1.441 7.541
1913. C5H5(550) + C#CC(38) C8H9(760) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.9+6.4
Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")
H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -27.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C8H9(760); C5H5(550), C8H9(760); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H5(550)+C#CC(38)=C8H9(760) 9.460e+04 2.410 4.970
1914. C5H5(550) + C#CC(38) C8H9(761) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.6+6.2+6.7
Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")
H298 (kcal/mol) = -40.79
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -29.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C8H9(761); C5H5(550), C8H9(761); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H5(550)+C#CC(38)=C8H9(761) 1.220e+05 2.410 3.370
1915. C8H9(762) C5H5(550) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.77
S298 (cal/mol*K) = 28.89
G298 (kcal/mol) = -43.38
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(762), C#CC(38); C8H9(762), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(762)=C5H5(550)+C#CC(38) 1.000e+13 0.000 0.000
1916. C8H9(763) C5H5(550) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.74
S298 (cal/mol*K) = 30.65
G298 (kcal/mol) = -45.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(763), C#CC(38); C8H9(763), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(763)=C5H5(550)+C#CC(38) 1.000e+13 0.000 0.000
1917. C8H9(764) C5H5(550) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.74
S298 (cal/mol*K) = 30.65
G298 (kcal/mol) = -45.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(764), C#CC(38); C8H9(764), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(764)=C5H5(550)+C#CC(38) 1.000e+13 0.000 0.000
1918. C8H9(765) C5H5(550) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -38.71
S298 (cal/mol*K) = 32.41
G298 (kcal/mol) = -48.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(765), C#CC(38); C8H9(765), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(765)=C5H5(550)+C#CC(38) 1.000e+13 0.000 0.000
1919. C5H5(550) + C3H5(39) C5H4(689) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_rad/NonDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -73.69
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -71.20
! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C3H6(18); C5H5(550), C5H4(689); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_rad/NonDeC;Cd_Cdrad] C5H5(550)+C3H5(39)=C5H4(689)+C3H6(18) 3.224e+06 1.902 -1.131
1920. C5H5(550) + C3H5(39) C5H6(547) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -71.38
! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C3H4(356); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H5(550)+C3H5(39)=C5H6(547)+C3H4(356) 4.560e+14 -0.700 0.000
1921. C5H5(550) + C3H5(39) C5H6(547) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.36
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -74.06
! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C#CC(38); C5H5(550), C5H6(547); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(39)=C5H6(547)+C#CC(38) 6.447e+06 1.902 -1.131
1922. C5H6(696) + C3H4(357) C5H5(550) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.76
S298 (cal/mol*K) = -3.68
G298 (kcal/mol) = -53.67
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C5H5(550); C5H6(696), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H4(357)=C5H5(550)+C3H5(39) 1.295e+11 0.321 1.090
1923. C5H6(477) + C3H4(357) C5H5(550) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.56
S298 (cal/mol*K) = -5.48
G298 (kcal/mol) = -50.93
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C5H5(550); C5H6(477), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C3H4(357)=C5H5(550)+C3H5(39) 1.295e+11 0.321 1.090
1924. C5H6(696) + C3H4(42) C5H5(550) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -77.76
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -75.73
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C5H5(550); C5H6(696), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H4(42)=C5H5(550)+C3H5(39) 1.295e+11 0.321 1.090
1925. C3H4(42) + C5H6(477) C5H5(550) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.56
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -73.00
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C5H5(550); C5H6(477), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C5H6(477)=C5H5(550)+C3H5(39) 1.295e+11 0.321 1.090
1926. C5H5(550) + C3H5(39) C5H6(547) + C3H4(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.5+6.6+6.7
Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H4(42); C5H5(550), C5H6(547); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(39)=C5H6(547)+C3H4(42) 2.000e+00 3.520 -7.480
1927. C5H5(550) + C3H5(39) C5H4(693) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.2+5.8+6.3
Arrhenius(A=(1.6011e-08,'m^3/(mol*s)'), n=4.215, Ea=(-5.94128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;Cd_Cd\H2_rad/Cs] + [C/H2/TwoDe;Cd_rad/NonDeC] for rate rule [C/H2/TwoDe;Cd_Cd\H2_rad/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -32.94
S298 (cal/mol*K) = -3.25
G298 (kcal/mol) = -31.97
! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H6(18); C5H5(550), C5H4(693); ! Estimated using average of templates [C_sec;Cd_Cd\H2_rad/Cs] + [C/H2/TwoDe;Cd_rad/NonDeC] for rate rule [C/H2/TwoDe;Cd_Cd\H2_rad/Cs] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(39)=C5H4(693)+C3H6(18) 1.601e-02 4.215 -1.420
1928. C5H5(550) + C3H5(39) C5H4(694) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.7+5.3
Arrhenius(A=(6.30936e-10,'m^3/(mol*s)'), n=4.48, Ea=(10.0625,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H2_rad/Cs]""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: C3H5(39), C3H6(18); C5H5(550), C5H4(694); ! Estimated using an average for rate rule [X_H;Cd_Cd\H2_rad/Cs] C5H5(550)+C3H5(39)=C5H4(694)+C3H6(18) 6.309e-04 4.480 2.405
1929. C5H4(695) + C3H6(18) C5H5(550) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct]""")
H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -23.61
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C5H4(695), C5H5(550); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C5H4(695)+C3H6(18)=C5H5(550)+C3H5(39) 1.210e+12 0.000 0.000
1930. C5H5(550) + C3H5(39) C8H10(766) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.9+5.7+6.1
Arrhenius(A=(50200,'cm^3/(mol*s)'), n=2.41, Ea=(19.9158,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs]""")
H298 (kcal/mol) = -37.65
S298 (cal/mol*K) = -40.14
G298 (kcal/mol) = -25.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C8H10(766); C5H5(550), C8H10(766); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs] C5H5(550)+C3H5(39)=C8H10(766) 5.020e+04 2.410 4.760
1931. C5H5(550) + C3H5(39) C8H10(767) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.4
Arrhenius(A=(64500,'cm^3/(mol*s)'), n=2.41, Ea=(13.2214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs]""")
H298 (kcal/mol) = -39.62
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -28.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C8H10(767); C5H5(550), C8H10(767); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs] C5H5(550)+C3H5(39)=C8H10(767) 6.450e+04 2.410 3.160
1932. C5H5(550) + C3H5(39) C8H10(768) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cd_rad;Cd_pri_rad] for rate rule [Cd_rad/NonDe;Cd_pri_rad]""")
H298 (kcal/mol) = -115.18
S298 (cal/mol*K) = -47.00
G298 (kcal/mol) = -101.18
! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C8H10(768); C5H5(550), C8H10(768); ! Estimated using template [Cd_rad;Cd_pri_rad] for rate rule [Cd_rad/NonDe;Cd_pri_rad] C5H5(550)+C3H5(39)=C8H10(768) 7.230e+13 0.000 0.000
1933. C5H5(550) + C3H5(40) C5H4(689) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")
H298 (kcal/mol) = -52.89
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -51.46
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C5H5(550)+C3H5(40)=C5H4(689)+C3H6(18) 1.138e+06 1.870 -1.110
1934. C5H5(550) + C3H5(40) C5H6(547) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -51.64
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H4(356); C5H5(550), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] C5H5(550)+C3H5(40)=C5H6(547)+C3H4(356) 2.410e+12 0.000 6.000
1935. C5H6(696) + C3H4(41) C5H5(550) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.16
S298 (cal/mol*K) = -9.37
G298 (kcal/mol) = -68.37
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H5(550); C5H6(696), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H4(41)=C5H5(550)+C3H5(40) 6.447e+06 1.902 -1.131
1936. C3H4(41) + C5H6(477) C5H5(550) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.96
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = -65.64
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H5(550); C5H6(477), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C5H6(477)=C5H5(550)+C3H5(40) 6.447e+06 1.902 -1.131
1937. C5H4(693) + C3H6(21) C5H5(550) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.1
Arrhenius(A=(1.24579e+06,'m^3/(mol*s)'), n=0, Ea=(0.75312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -55.87
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = -53.54
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_rad/H/TwoDe;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H4(693)+C3H6(21)=C5H5(550)+C3H5(40) 1.246e+12 0.000 0.180
1938. C5H4(693) + C3H6(20) C5H5(550) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -53.22
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = -50.15
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H6(20), C3H5(40); ! Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C3H6(20)=C5H5(550)+C3H5(40) 1.500e+11 0.000 0.000
1939. C5H5(550) + C3H5(40) C5H6(547) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+5.9
Arrhenius(A=(0.0185,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -7.36
! Template reaction: H_Abstraction ! Flux pairs: C3H5(40), C3H4(41); C5H5(550), C5H6(547); ! Estimated using template [Cd_pri;Cd_pri_rad] for rate rule [Cd/H2/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(40)=C5H6(547)+C3H4(41) 1.850e-02 4.340 6.100
1940. C5H5(550) + C3H5(40) C5H4(693) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.1+4.4+5.2
Arrhenius(A=(3.64395e-09,'m^3/(mol*s)'), n=4.34, Ea=(28.242,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/TwoDe;C_rad/H2/Cd] for rate rule [C/H2/TwoDe;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = 0.31
G298 (kcal/mol) = -12.23
! Template reaction: H_Abstraction ! Flux pairs: C3H5(40), C3H6(18); C5H5(550), C5H4(693); ! Estimated using template [C/H2/TwoDe;C_rad/H2/Cd] for rate rule [C/H2/TwoDe;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H5(40)=C5H4(693)+C3H6(18) 3.644e-03 4.340 6.750
1941. C5H4(694) + C3H6(18) C5H5(550) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.7+6.3
Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -20.80
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -19.74
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H4(694)+C3H6(18)=C5H5(550)+C3H5(40) 5.452e-01 3.926 3.573
1942. C5H4(695) + C3H6(18) C5H5(550) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.7+6.3
Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -43.35
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H4(695)+C3H6(18)=C5H5(550)+C3H5(40) 5.452e-01 3.926 3.573
1943. C5H5(550) + C3H5(40) C8H10(769) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+4.8+5.4+5.7
Arrhenius(A=(0.00972165,'m^3/(mol*s)'), n=2.4093, Ea=(8.17985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CdsJ-H]""")
H298 (kcal/mol) = -21.40
S298 (cal/mol*K) = -30.89
G298 (kcal/mol) = -12.20
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H10(769); C5H5(550), C8H10(769); ! Estimated using an average for rate rule [Cds_Cds;CdsJ-H] C5H5(550)+C3H5(40)=C8H10(769) 9.722e+03 2.409 1.955
1944. C5H5(550) + C3H5(40) C8H10(770) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.7+5.3+5.7
Arrhenius(A=(0.013076,'m^3/(mol*s)'), n=2.40977, Ea=(12.7334,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CdsJ-H]""")
H298 (kcal/mol) = -22.06
S298 (cal/mol*K) = -27.09
G298 (kcal/mol) = -13.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H10(770); C5H5(550), C8H10(770); ! Estimated using an average for rate rule [Cd_R;CdsJ-H] C5H5(550)+C3H5(40)=C8H10(770) 1.308e+04 2.410 3.043
1945. C5H5(550) + C3H5(40) C8H10(771) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.1+4.6+5.5
Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")
H298 (kcal/mol) = -9.77
S298 (cal/mol*K) = -30.13
G298 (kcal/mol) = -0.79
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H10(771); C5H5(550), C8H10(771); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C5H5(550)+C3H5(40)=C8H10(771) 1.460e+05 2.410 15.090
1946. C5H5(550) + C3H5(40) C8H10(772) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.2+4.5+5.2
Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")
H298 (kcal/mol) = -11.39
S298 (cal/mol*K) = -28.68
G298 (kcal/mol) = -2.84
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H10(772); C5H5(550), C8H10(772); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C5H5(550)+C3H5(40)=C8H10(772) 2.670e+05 2.150 12.300
1947. C8H10(773) C5H5(550) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.50
S298 (cal/mol*K) = 18.47
G298 (kcal/mol) = -59.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(773), C3H5(40); C8H10(773), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(773)=C5H5(550)+C3H5(40) 1.000e+13 0.000 0.000
1948. C8H10(774) C5H5(550) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.12
S298 (cal/mol*K) = 19.92
G298 (kcal/mol) = -61.06
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(774), C3H5(40); C8H10(774), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(774)=C5H5(550)+C3H5(40) 1.000e+13 0.000 0.000
1949. C8H10(775) C5H5(550) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.16
S298 (cal/mol*K) = 22.27
G298 (kcal/mol) = -60.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(775), C3H5(40); C8H10(775), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H10(775)=C5H5(550)+C3H5(40) 2.000e+13 0.000 0.000
1950. C8H10(776) C5H5(550) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -56.78
S298 (cal/mol*K) = 23.72
G298 (kcal/mol) = -63.85
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(776), C3H5(40); C8H10(776), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H10(776)=C5H5(550)+C3H5(40) 2.000e+13 0.000 0.000
1951. C5H5(550) + C3H5(40) C8H10(777) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.86966e+07,'m^3/(mol*s)'), n=-0.0328125, Ea=(-0.040271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_pri_rad]""")
H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -75.84
! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C8H10(777); C5H5(550), C8H10(777); ! Estimated using average of templates [Cs_rad;Cd_pri_rad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;Cd_pri_rad] C5H5(550)+C3H5(40)=C8H10(777) 5.870e+13 -0.033 -0.010
1952. C5H6(696) + C3H3(309) C5H5(550) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.52
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -51.58
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H5(550); C5H6(696), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(696)+C3H3(309)=C5H5(550)+C3H4(356) 6.447e+06 1.902 -1.131
1953. C5H6(477) + C3H3(309) C5H5(550) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -51.32
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = -48.84
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H5(550); C5H6(477), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(477)+C3H3(309)=C5H5(550)+C3H4(356) 6.447e+06 1.902 -1.131
1954. C5H4(693) + C3H5(39) C5H5(550) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/TwoDe;Cmethyl_Rrad] for rate rule [C_rad/H/TwoDe;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -38.78
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -37.08
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/TwoDe;Cmethyl_Rrad] for rate rule [C_rad/H/TwoDe;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C3H5(39)=C5H5(550)+C3H4(356) 1.500e+11 0.000 0.000
1955. C5H4(693) + C3H5(40) C5H5(550) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.3+5.8+6.0
Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;Cdpri_Csrad] for rate rule [C_rad/H/TwoDe;Cdpri_Csrad]""")
H298 (kcal/mol) = -17.98
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -17.34
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H5(40), C3H4(356); ! Estimated using template [C_sec_rad;Cdpri_Csrad] for rate rule [C_rad/H/TwoDe;Cdpri_Csrad] C5H4(693)+C3H5(40)=C5H5(550)+C3H4(356) 4.580e+12 0.000 6.000
1956. C5H5(550) + C3H4(356) C5H6(547) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.0+6.9+7.4
Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -24.24
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -24.16
! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H5(550), C5H6(547); ! Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 4 C5H5(550)+C3H4(356)=C5H6(547)+C3H3(309) 1.668e-01 4.340 1.000
1957. C5H5(550) + C3H4(356) C8H9(778) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.2+5.8+6.2
Arrhenius(A=(30800,'cm^3/(mol*s)'), n=2.41, Ea=(9.91608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.03
S298 (cal/mol*K) = -31.91
G298 (kcal/mol) = -26.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C8H9(778); C5H5(550), C8H9(778); ! Exact match found for rate rule [Cds-HH_Ca;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H4(356)=C8H9(778) 3.080e+04 2.410 2.370
1958. C5H5(550) + C3H4(356) C8H9(779) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.1+5.8+6.3
Arrhenius(A=(53400,'cm^3/(mol*s)'), n=2.41, Ea=(16.4431,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CdsJ-H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.26
S298 (cal/mol*K) = -41.60
G298 (kcal/mol) = -51.86
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C8H9(779); C5H5(550), C8H9(779); ! Exact match found for rate rule [Ca_Cds-HH;CdsJ-H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H4(356)=C8H9(779) 5.340e+04 2.410 3.930
1959. C8H9(780) C5H5(550) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -11.30
S298 (cal/mol*K) = 32.98
G298 (kcal/mol) = -21.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(780), C3H4(356); C8H9(780), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(780)=C5H5(550)+C3H4(356) 1.000e+13 0.000 0.000
1960. C8H9(781) C5H5(550) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.27
S298 (cal/mol*K) = 34.74
G298 (kcal/mol) = -23.63
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(781), C3H4(356); C8H9(781), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(781)=C5H5(550)+C3H4(356) 1.000e+13 0.000 0.000
1961. C8H9(782) C5H5(550) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -39.53
S298 (cal/mol*K) = 23.29
G298 (kcal/mol) = -46.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(782), C3H4(356); C8H9(782), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(782)=C5H5(550)+C3H4(356) 1.000e+13 0.000 0.000
1962. C8H9(783) C5H5(550) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.15
S298 (cal/mol*K) = 24.74
G298 (kcal/mol) = -48.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H9(783), C3H4(356); C8H9(783), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H9(783)=C5H5(550)+C3H4(356) 1.000e+13 0.000 0.000
1963. C5H5(550) + C3H3(309) C5H4(689) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad]""")
H298 (kcal/mol) = -54.09
S298 (cal/mol*K) = -6.86
G298 (kcal/mol) = -52.05
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C5H5(550), C5H4(689); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] C5H5(550)+C3H3(309)=C5H4(689)+C#CC(38) 1.138e+06 1.870 -1.110
1964. C5H4(693) + C3H4(41) C5H5(550) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.62
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -34.14
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H4(41), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C3H4(41)=C5H5(550)+C3H3(309) 2.277e+06 1.870 -1.110
1965. C5H4(693) + C3H4(357) C5H5(550) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.02
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -39.17
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H4(357), C3H3(309); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C3H4(357)=C5H5(550)+C3H3(309) 2.277e+06 1.870 -1.110
1966. C5H5(550) + C3H3(309) C5H6(547) + C3H2(525) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad]""")
H298 (kcal/mol) = -7.46
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -7.13
! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C3H2(525); C5H5(550), C5H6(547); ! Estimated using template [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] for rate rule [Ct/H/NonDeC;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C3H3(309)=C5H6(547)+C3H2(525) 1.000e+00 3.520 -7.480
1967. C5H5(550) + C3H3(309) C5H4(693) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.7+4.8+5.5
Arrhenius(A=(4.61878e-09,'m^3/(mol*s)'), n=4.34, Ea=(18.2004,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -13.34
S298 (cal/mol*K) = -1.74
G298 (kcal/mol) = -12.82
! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C#CC(38); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Ct] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H3(309)=C5H4(693)+C#CC(38) 4.619e-03 4.340 4.350
1968. C5H4(694) + C#CC(38) C5H5(550) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.4+5.5+6.3
Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(24.9067,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Ct;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.60
S298 (cal/mol*K) = -1.51
G298 (kcal/mol) = -19.15
! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [C/H3/Ct;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H4(694)+C#CC(38)=C5H5(550)+C3H3(309) 8.582e-01 3.928 5.953
1969. C5H4(695) + C#CC(38) C5H5(550) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.5+5.6+6.3
Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(22.4276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -43.30
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -42.76
! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C5H4(695), C5H5(550); ! Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H4(695)+C#CC(38)=C5H5(550)+C3H3(309) 8.582e-01 3.928 5.360
1970. C5H5(550) + C3H3(309) C8H8(784) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.4
Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")
H298 (kcal/mol) = -46.62
S298 (cal/mol*K) = -38.77
G298 (kcal/mol) = -35.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(784); C5H5(550), C8H8(784); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C5H5(550)+C3H3(309)=C8H8(784) 9.291e+04 2.353 3.206
1971. C5H5(550) + C3H3(309) C8H8(785) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.4
Arrhenius(A=(0.0929078,'m^3/(mol*s)'), n=2.35333, Ea=(13.4155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CdsJ-H]""")
H298 (kcal/mol) = -51.92
S298 (cal/mol*K) = -40.51
G298 (kcal/mol) = -39.85
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(785); C5H5(550), C8H8(785); ! Estimated using an average for rate rule [Ct_Ct;CdsJ-H] C5H5(550)+C3H3(309)=C8H8(785) 9.291e+04 2.353 3.206
1972. C5H5(550) + C3H3(309) C8H8(786) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+2.8+4.1+4.9
Arrhenius(A=(285,'cm^3/(mol*s)'), n=2.93, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Ct-Cs_Ct-H;CsJ-CtHH from training reaction 48 Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CtHH]""")
H298 (kcal/mol) = -10.17
S298 (cal/mol*K) = -33.07
G298 (kcal/mol) = -0.31
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(786); C5H5(550), C8H8(786); ! Ct-Cs_Ct-H;CsJ-CtHH from training reaction 48 ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CtHH] C5H5(550)+C3H3(309)=C8H8(786) 2.850e+02 2.930 11.100
1973. C5H5(550) + C3H3(309) C8H8(787) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.3+5.5+6.3
Arrhenius(A=(7040,'cm^3/(mol*s)'), n=2.87, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CtHH from training reaction 47 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CtHH]""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(787); C5H5(550), C8H8(787); ! Ct-H_Ct-Cs;CsJ-CtHH from training reaction 47 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CtHH] C5H5(550)+C3H3(309)=C8H8(787) 7.040e+03 2.870 9.800
1974. C8H8(788) C5H5(550) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -25.37
S298 (cal/mol*K) = 29.93
G298 (kcal/mol) = -34.29
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(788), C3H3(309); C8H8(788), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H8(788)=C5H5(550)+C3H3(309) 1.000e+13 0.000 0.000
1975. C8H8(789) C5H5(550) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -19.39
S298 (cal/mol*K) = 30.94
G298 (kcal/mol) = -28.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(789), C3H3(309); C8H8(789), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H8(789)=C5H5(550)+C3H3(309) 1.000e+13 0.000 0.000
1976. C8H8(790) C5H5(550) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -28.94
S298 (cal/mol*K) = 30.15
G298 (kcal/mol) = -37.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(790), C3H3(309); C8H8(790), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H8(790)=C5H5(550)+C3H3(309) 2.000e+13 0.000 0.000
1977. C8H8(791) C5H5(550) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -30.91
S298 (cal/mol*K) = 31.91
G298 (kcal/mol) = -40.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(791), C3H3(309); C8H8(791), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H8(791)=C5H5(550)+C3H3(309) 2.000e+13 0.000 0.000
1978. C5H5(550) + C3H3(309) C8H8(792) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Estimated using template [Cs_rad;Cd_pri_rad] for rate rule [C_rad/H2/Ct;Cd_pri_rad]""")
H298 (kcal/mol) = -87.35
S298 (cal/mol*K) = -41.62
G298 (kcal/mol) = -74.95
! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C8H8(792); C5H5(550), C8H8(792); ! Estimated using template [Cs_rad;Cd_pri_rad] for rate rule [C_rad/H2/Ct;Cd_pri_rad] C5H5(550)+C3H3(309)=C8H8(792) 7.230e+13 0.000 0.000
1979. C5H5(550) + C3H3(309) C5H4(689) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -51.65
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -49.37
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C5H5(550), C5H4(689); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H5(550)+C3H3(309)=C5H4(689)+C3H4(356) 3.224e+06 1.902 -1.131
1980. C5H6(696) + C3H2(526) C5H5(550) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(12.8947,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -57.60
S298 (cal/mol*K) = -8.28
G298 (kcal/mol) = -55.14
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C5H5(550); C5H6(696), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(696)+C3H2(526)=C5H5(550)+C3H3(309) 1.289e+07 1.902 -1.131
1981. C5H6(477) + C3H2(526) C5H5(550) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(12.8947,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -55.40
S298 (cal/mol*K) = -10.08
G298 (kcal/mol) = -52.40
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C5H5(550); C5H6(477), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H6(477)+C3H2(526)=C5H5(550)+C3H3(309) 1.289e+07 1.902 -1.131
1982. C5H4(693) + C3H4(42) C5H5(550) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/TwoDe;Cmethyl_Rrad] for rate rule [C_rad/H/TwoDe;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -63.02
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -61.24
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C3H4(42), C3H3(309); ! Estimated using template [C_rad/H/TwoDe;Cmethyl_Rrad] for rate rule [C_rad/H/TwoDe;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H4(693)+C3H4(42)=C5H5(550)+C3H3(309) 1.500e+11 0.000 0.000
1983. C5H5(550) + C3H3(309) C5H6(547) + C3H2(526) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.7+6.6+7.1
Arrhenius(A=(0.0834,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.16
S298 (cal/mol*K) = 1.46
G298 (kcal/mol) = -20.60
! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C3H2(526); C5H5(550), C5H6(547); ! Estimated using template [Cd_Cdd/H2;Cd_pri_rad] for rate rule [Cd_Cdd/H2;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H3(309)=C5H6(547)+C3H2(526) 8.340e-02 4.340 1.000
1984. C5H5(550) + C3H3(309) C5H4(693) + C3H4(356) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.7+4.8+5.5
Arrhenius(A=(4.12359e-09,'m^3/(mol*s)'), n=4.34, Ea=(17.3636,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;Cd_Cdd_rad/H] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.90
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = -10.14
! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C3H4(356); C5H5(550), C5H4(693); ! Estimated using an average for rate rule [C/H2/TwoDe;Cd_Cdd_rad/H] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C3H3(309)=C5H4(693)+C3H4(356) 4.124e-03 4.340 4.150
1985. C5H4(694) + C3H4(356) C5H5(550) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+6.0+6.8
Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -22.04
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -21.83
! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H4(694), C5H5(550); ! Estimated using an average for rate rule [Cd_Cdd/H2;Y_rad] ! Multiplied by reaction path degeneracy 4 C5H4(694)+C3H4(356)=C5H5(550)+C3H3(309) 1.815e-01 4.343 7.451
1986. C5H4(695) + C3H4(356) C5H5(550) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+6.0+6.8
Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -45.44
! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H4(695), C5H5(550); ! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H4(695)+C3H4(356)=C5H5(550)+C3H3(309) 1.815e-01 4.343 7.451
1987. C5H5(550) + C3H3(309) C8H8(793) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.2+4.9+5.4
Arrhenius(A=(0.0072418,'m^3/(mol*s)'), n=2.41, Ea=(17.6774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CdsJ-H]""")
H298 (kcal/mol) = -11.79
S298 (cal/mol*K) = -31.62
G298 (kcal/mol) = -2.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(793); C5H5(550), C8H8(793); ! Estimated using an average for rate rule [Cds_Cdd;CdsJ-H] C5H5(550)+C3H3(309)=C8H8(793) 7.242e+03 2.410 4.225
1988. C5H5(550) + C3H3(309) C8H8(794) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.9+4.0+4.6
Arrhenius(A=(0.0996228,'m^3/(mol*s)'), n=2.0266, Ea=(41.2641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-Cs_Ct-H;CJ] for rate rule [Ct-Cs_Ct-H;CdsJ=Cdd]""")
H298 (kcal/mol) = -15.38
S298 (cal/mol*K) = -35.34
G298 (kcal/mol) = -4.85
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(794); C5H5(550), C8H8(794); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-Cs_Ct-H;CJ] for rate rule [Ct-Cs_Ct-H;CdsJ=Cdd] C5H5(550)+C3H3(309)=C8H8(794) 9.962e+04 2.027 9.862
1989. C5H5(550) + C3H3(309) C8H8(795) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.1+4.1+4.7
Arrhenius(A=(0.0921358,'m^3/(mol*s)'), n=2.05395, Ea=(39.1307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-H_Ct-Cs;CJ] for rate rule [Ct-H_Ct-Cs;CdsJ=Cdd]""")
H298 (kcal/mol) = -17.35
S298 (cal/mol*K) = -33.58
G298 (kcal/mol) = -7.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H8(795); C5H5(550), C8H8(795); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-H_Ct-Cs;CJ] for rate rule [Ct-H_Ct-Cs;CdsJ=Cdd] C5H5(550)+C3H3(309)=C8H8(795) 9.214e+04 2.054 9.352
1990. C8H8(796) C5H5(550) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -63.77
S298 (cal/mol*K) = 23.00
G298 (kcal/mol) = -70.63
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(796), C3H3(309); C8H8(796), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H8(796)=C5H5(550)+C3H3(309) 1.000e+13 0.000 0.000
1991. C8H8(797) C5H5(550) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.39
S298 (cal/mol*K) = 24.45
G298 (kcal/mol) = -72.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H8(797), C3H3(309); C8H8(797), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H8(797)=C5H5(550)+C3H3(309) 1.000e+13 0.000 0.000
1992. C5H5(550) + C3H3(309) C8H8(798) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(556926,'m^3/(mol*s)'), n=0.4, Ea=(-2.15476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_rad;Cd_pri_rad] + [Cd_allenic;Cd_rad] for rate rule [Cd_allenic;Cd_pri_rad]""")
H298 (kcal/mol) = -92.91
S298 (cal/mol*K) = -42.20
G298 (kcal/mol) = -80.34
! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C8H8(798); C5H5(550), C8H8(798); ! Estimated using average of templates [Cd_rad;Cd_pri_rad] + [Cd_allenic;Cd_rad] for rate rule [Cd_allenic;Cd_pri_rad] C5H5(550)+C3H3(309)=C8H8(798) 5.569e+11 0.400 -0.515
1993. C5H5(550) + C5H5(550) C5H4(689) + C5H6(547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -75.89
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -73.52
! Template reaction: Disproportionation ! Flux pairs: C5H5(550), C5H6(547); C5H5(550), C5H4(689); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H5(550)+C5H5(550)=C5H4(689)+C5H6(547) 3.224e+06 1.902 -1.131
1994. C5H4(693) + C5H6(696) C5H5(550) + C5H5(550) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.62
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -41.43
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C5H6(696), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C5H6(696)=C5H5(550)+C5H5(550) 2.277e+06 1.870 -1.110
1995. C5H4(693) + C5H6(477) C5H5(550) + C5H5(550) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.42
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -38.70
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H5(550); C5H6(477), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C5H6(477)=C5H5(550)+C5H5(550) 2.277e+06 1.870 -1.110
1996. C5H5(550) + C5H5(550) C5H4(693) + C5H6(547) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.5+7.0
Arrhenius(A=(2.15666e-08,'m^3/(mol*s)'), n=4.34, Ea=(-11.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.14
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -34.30
! Template reaction: H_Abstraction ! Flux pairs: C5H5(550), C5H4(693); C5H5(550), C5H6(547); ! Estimated using template [C/H2/TwoDe;Cd_pri_rad] for rate rule [C/H2/TwoDe;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H5(550)+C5H5(550)=C5H4(693)+C5H6(547) 2.157e-02 4.340 -2.750
1997. C5H5(550) + C5H5(550) C5H4(694) + C5H6(547) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.2+6.3+6.4
Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad]""")
H298 (kcal/mol) = -2.20
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -2.33
! Template reaction: H_Abstraction ! Flux pairs: C5H5(550), C5H4(694); C5H5(550), C5H6(547); ! Estimated using an average for rate rule [X_H;Cd_Cd\H\Cs|H2|Cs_pri_rad] C5H5(550)+C5H5(550)=C5H4(694)+C5H6(547) 1.000e+00 3.520 -7.480
1998. C5H4(695) + C5H6(547) C5H5(550) + C5H5(550) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.5+5.9
Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29
! Template reaction: H_Abstraction ! Flux pairs: C5H4(695), C5H5(550); C5H6(547), C5H5(550); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H4(695)+C5H6(547)=C5H5(550)+C5H5(550) 9.716e+07 1.441 7.541
1999. C5H5(550) + C5H5(550) S(799) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.9+6.4
Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")
H298 (kcal/mol) = -39.62
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -28.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(799); C5H5(550), S(799); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H5(550)+C5H5(550)=S(799) 9.460e+04 2.410 4.970
2000. C5H5(550) + C5H5(550) S(800) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.6+6.2+6.7
Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")
H298 (kcal/mol) = -41.59
S298 (cal/mol*K) = -36.62
G298 (kcal/mol) = -30.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(800); C5H5(550), S(800); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H5(550)+C5H5(550)=S(800) 1.220e+05 2.410 3.370
2001. S(801) C5H5(550) + C5H5(550) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.97
S298 (cal/mol*K) = 29.38
G298 (kcal/mol) = -42.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(801), C5H5(550); S(801), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(801)=C5H5(550)+C5H5(550) 1.000e+13 0.000 0.000
2002. S(802) C5H5(550) + C5H5(550) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.94
S298 (cal/mol*K) = 29.76
G298 (kcal/mol) = -44.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(802), C5H5(550); S(802), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(802)=C5H5(550)+C5H5(550) 1.000e+13 0.000 0.000
2003. S(803) C5H5(550) + C5H5(550) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.91
S298 (cal/mol*K) = 32.90
G298 (kcal/mol) = -47.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(803), C5H5(550); S(803), C5H5(550); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(803)=C5H5(550)+C5H5(550) 1.000e+13 0.000 0.000
2004. C5H5(550) + C5H5(550) S(804) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]""")
H298 (kcal/mol) = -117.15
S298 (cal/mol*K) = -46.62
G298 (kcal/mol) = -103.26
! Template reaction: R_Recombination ! Flux pairs: C5H5(550), S(804); C5H5(550), S(804); ! Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad] C5H5(550)+C5H5(550)=S(804) 7.230e+13 0.000 0.000
2005. C5H7(535) C5H7(805) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+2.6+5.4+6.9
Arrhenius(A=(1.65045e+10,'s^-1'), n=0.239, Ea=(159.032,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5;multiplebond_intra;radadd_intra_cs] + [R5_SS;multiplebond_intra;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H]""")
H298 (kcal/mol) = 4.53
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = 6.97
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: C5H7(535), C5H7(805); ! Estimated using average of templates [R5;multiplebond_intra;radadd_intra_cs] + [R5_SS;multiplebond_intra;radadd_intra] for rate rule ! [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H] C5H7(535)=C5H7(805) 1.650e+10 0.239 38.009
2006. C5H7(535) C5H7(806) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+8.9+10.0+10.5
Arrhenius(A=(3.47e+11,'s^-1'), n=0.15, Ea=(58.576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H]""")
H298 (kcal/mol) = -13.32
S298 (cal/mol*K) = -9.81
G298 (kcal/mol) = -10.40
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C5H7(535), C5H7(806); ! Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_cs2H] C5H7(535)=C5H7(806) 3.470e+11 0.150 14.000
2007. C5H6(547) + H(6) C5H7(535) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.7+7.1+7.4
Arrhenius(A=(1.17e+08,'cm^3/(mol*s)'), n=1.68, Ea=(8.49352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]""")
H298 (kcal/mol) = -34.33
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = -28.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H6(547), C5H7(535); H(6), C5H7(535); ! Exact match found for rate rule [Cds-CsH_Cds-HH;HJ] C5H6(547)+H(6)=C5H7(535) 1.170e+08 1.680 2.030
2008. C5H7(535) C5H7(807) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+4.1+7.1+8.7
Arrhenius(A=(718000,'s^-1'), n=2.05, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -3.16
! Template reaction: intra_H_migration ! Flux pairs: C5H7(535), C5H7(807); ! Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC] ! Multiplied by reaction path degeneracy 2 C5H7(535)=C5H7(807) 7.180e+05 2.050 36.300
2009. C5H7(808) C5H7(535) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.1+1.6+5.6+7.7
Arrhenius(A=(6.09e+06,'s^-1'), n=1.96, Ea=(212.547,'kJ/mol'), T0=(1,'K'), comment="""R3H_SS_Cs;C_rad_out_H/OneDe;Cs_H_out_2H from training reaction 11 Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/OneDe;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = 14.10
S298 (cal/mol*K) = 3.87
G298 (kcal/mol) = 12.95
! Template reaction: intra_H_migration ! Flux pairs: C5H7(808), C5H7(535); ! R3H_SS_Cs;C_rad_out_H/OneDe;Cs_H_out_2H from training reaction 11 ! Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/OneDe;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C5H7(808)=C5H7(535) 6.090e+06 1.960 50.800
2010. C5H7(809) C5H7(535) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.9+7.2+7.8
Arrhenius(A=(1.12872e+11,'s^-1'), n=-0.408796, Ea=(74.543,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_TSSS;Ct_rad_out;Cs_H_out_2H] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: intra_H_migration ! Flux pairs: C5H7(809), C5H7(535); ! Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_TSSS;Ct_rad_out;Cs_H_out_2H] ! Multiplied by reaction path degeneracy 3 C5H7(809)=C5H7(535) 1.129e+11 -0.409 17.816
2011. C2H4(9) + C3H3(309) C5H7(535) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(7.76815e+06,'m^3/(mol*s)'), n=0.218181, Ea=(-0.996586,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Y_rad] for rate rule [C_rad/H2/Ct;Y_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -39.07
G298 (kcal/mol) = -63.91
! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C5H7(535); C2H4(9), C5H7(535); ! Estimated using template [C_pri_rad;Y_rad] for rate rule [C_rad/H2/Ct;Y_rad] ! Multiplied by reaction path degeneracy 2 C2H4(9)+C3H3(309)=C5H7(535) 7.768e+12 0.218 -0.238
2012. C5H6(810) + H(6) C5H7(535) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.14178e+07,'m^3/(mol*s)'), n=0.0622222, Ea=(-1.02276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -32.55
G298 (kcal/mol) = -88.75
! Template reaction: R_Recombination ! Flux pairs: C5H6(810), C5H7(535); H(6), C5H7(535); ! Estimated using an average for rate rule [Y_rad;H_rad] C5H6(810)+H(6)=C5H7(535) 1.142e+13 0.062 -0.244
2013. C2H(31) + C3H6(21) C5H7(535) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(1.17758e+07,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_rad/H2/Cs] for rate rule [Ct_rad/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -123.50
S298 (cal/mol*K) = -40.43
G298 (kcal/mol) = -111.46
! Template reaction: R_Recombination ! Flux pairs: C2H(31), C5H7(535); C3H6(21), C5H7(535); ! Estimated using template [Y_rad;C_rad/H2/Cs] for rate rule [Ct_rad/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C2H(31)+C3H6(21)=C5H7(535) 1.178e+13 0.194 -0.280
2014. C5H6(811) + H(6) C5H7(535) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/OneDeC;H_rad] for rate rule [C_rad/H/CtCs;H_rad]""")
H298 (kcal/mol) = -87.00
S298 (cal/mol*K) = -26.97
G298 (kcal/mol) = -78.96
! Template reaction: R_Recombination ! Flux pairs: C5H6(811), C5H7(535); H(6), C5H7(535); ! Estimated using template [C_rad/H/OneDeC;H_rad] for rate rule [C_rad/H/CtCs;H_rad] C5H6(811)+H(6)=C5H7(535) 2.920e+13 0.180 0.124
2015. C5H6(812) + H(6) C5H7(535) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;Ct_rad/Ct]""")
H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -29.53
G298 (kcal/mol) = -123.90
! Template reaction: R_Recombination ! Flux pairs: H(6), C5H7(535); C5H6(812), C5H7(535); ! Exact match found for rate rule [H_rad;Ct_rad/Ct] C5H6(812)+H(6)=C5H7(535) 1.810e+14 0.000 0.000
2016. C5H8(813) + C2H5(5) C5H7(535) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -68.43
S298 (cal/mol*K) = -10.21
G298 (kcal/mol) = -65.39
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H8(813), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H8(813)+C2H5(5)=C5H7(535)+ethane(1) 1.138e+06 1.870 -1.110
2017. C5H8(471) + C2H5(5) C5H7(535) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.23
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.07
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H8(471), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C2H5(5)=C5H7(535)+ethane(1) 2.277e+06 1.870 -1.110
2018. C5H7(535) + ethane(1) C5H8(532) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.4+4.9+5.9
Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C5H7(535), C5H8(532); ! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 6 C5H7(535)+ethane(1)=C5H8(532)+C2H5(5) 1.926e-05 5.280 7.780
2019. C5H7(535) + CH3(4) C5H6(547) + C(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.3e+13,'cm^3/(mol*s)','*|/',1.7), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -70.48
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -67.99
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+CH3(4)=C5H6(547)+C(3) 2.300e+13 -0.320 0.000
2020. C5H8(813) + CH2(7) C5H7(535) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.9+7.1+7.3
Arrhenius(A=(170,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad]""")
H298 (kcal/mol) = -78.10
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -76.41
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C5H8(813), C5H7(535); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] C5H8(813)+CH2(7)=C5H7(535)+CH3(4) 1.700e+08 1.500 -0.890
2021. CH2(7) + C5H8(471) C5H7(535) + CH3(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -75.90
S298 (cal/mol*K) = -6.11
G298 (kcal/mol) = -74.08
! Template reaction: Disproportionation ! Flux pairs: CH2(7), CH3(4); C5H8(471), C5H7(535); ! Estimated using template [Y_1centerbirad;CH_d_Rrad] for rate rule [CH2_triplet;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 CH2(7)+C5H8(471)=C5H7(535)+CH3(4) 3.400e+08 1.500 -0.890
2022. C5H8(532) + CH2(7) C5H7(535) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = -10.61
! Template reaction: H_Abstraction ! Flux pairs: CH2(7), CH3(4); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] ! Multiplied by reaction path degeneracy 3 C5H8(532)+CH2(7)=C5H7(535)+CH3(4) 9.330e-05 4.870 3.500
2023. C5H7(535) + CH3(4) C5H6(811) + C(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.4+5.5+6.2
Arrhenius(A=(0.01694,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;C_methyl] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.81
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -17.11
! Template reaction: H_Abstraction ! Flux pairs: CH3(4), C(3); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_methyl] ! Multiplied by reaction path degeneracy 2 C5H7(535)+CH3(4)=C5H6(811)+C(3) 1.694e-02 4.340 3.700
2024. C5H6(812) + C(3) C5H7(535) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.2+6.2
Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -27.89
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -27.83
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C5H6(812), C5H7(535); ! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H6(812)+C(3)=C5H7(535)+CH3(4) 1.812e+12 0.000 0.500
2025. C5H7(535) + CH3(4) C6H10(814) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.4+5.5+6.1
Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2.41, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH]""")
H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -33.39
G298 (kcal/mol) = -13.95
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C6H10(814); C5H7(535), C6H10(814); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-HHH] C5H7(535)+CH3(4)=C6H10(814) 1.380e+05 2.410 8.800
2026. C5H7(535) + CH3(4) C6H10(815) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.9+5.9+6.4
Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]""")
H298 (kcal/mol) = -25.53
S298 (cal/mol*K) = -31.94
G298 (kcal/mol) = -16.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(4), C6H10(815); C5H7(535), C6H10(815); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH] C5H7(535)+CH3(4)=C6H10(815) 1.780e+05 2.410 7.200
2027. C5H7(535) + CH3(4) C6H10(542) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.37e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Exact match found for rate rule [C_methyl;C_rad/H2/Cs]""")
H298 (kcal/mol) = -88.82
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -76.79
! Template reaction: R_Recombination ! Flux pairs: CH3(4), C6H10(542); C5H7(535), C6H10(542); ! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] C5H7(535)+CH3(4)=C6H10(542) 3.370e+13 0.000 0.000
2028. C5H7(535) + C2H5(5) C5H6(547) + ethane(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -11.27
G298 (kcal/mol) = -63.42
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), ethane(1); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H5(5)=C5H6(547)+ethane(1) 2.900e+12 0.000 0.000
2029. C5H7(535) + C2H5(5) C5H8(532) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -61.85
! Template reaction: Disproportionation ! Flux pairs: C2H5(5), C2H4(8); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C2H5(5)=C5H8(532)+C2H4(8) 6.900e+13 -0.350 0.000
2030. C5H8(813) + C2H4(9) C5H7(535) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.43
S298 (cal/mol*K) = -7.46
G298 (kcal/mol) = -66.21
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C5H8(813), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(813)+C2H4(9)=C5H7(535)+C2H5(5) 1.295e+11 0.321 1.090
2031. C2H4(9) + C5H8(471) C5H7(535) + C2H5(5) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.23
S298 (cal/mol*K) = -7.88
G298 (kcal/mol) = -63.89
! Template reaction: Disproportionation ! Flux pairs: C2H4(9), C2H5(5); C5H8(471), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C2H4(9)+C5H8(471)=C5H7(535)+C2H5(5) 2.589e+11 0.321 1.090
2032. C5H7(535) + C2H5(5) C5H6(811) + ethane(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.5+4.5+5.2
Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;C_rad/H2/Cs] for rate rule [C/H2/CtCs;C_rad/H2/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -12.54
! Template reaction: H_Abstraction ! Flux pairs: C2H5(5), ethane(1); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;C_rad/H2/Cs] for rate rule [C/H2/CtCs;C_rad/H2/Cs\H3] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H5(5)=C5H6(811)+ethane(1) 1.950e-03 4.340 3.900
2033. C5H6(812) + ethane(1) C5H7(535) + C2H5(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40
! Template reaction: H_Abstraction ! Flux pairs: ethane(1), C2H5(5); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H6(812)+ethane(1)=C5H7(535)+C2H5(5) 3.612e+12 0.000 0.000
2034. C5H7(535) + C2H5(5) C7H12(816) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -11.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C7H12(816); C5H7(535), C7H12(816); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C2H5(5)=C7H12(816) 1.400e+04 2.410 8.230
2035. C5H7(535) + C2H5(5) C7H12(817) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.99
S298 (cal/mol*K) = -35.64
G298 (kcal/mol) = -13.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H5(5), C7H12(817); C5H7(535), C7H12(817); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C2H5(5)=C7H12(817) 1.810e+04 2.410 6.630
2036. C5H7(535) + C2H5(5) C7H12(818) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21
! Template reaction: R_Recombination ! Flux pairs: C2H5(5), C7H12(818); C5H7(535), C7H12(818); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C5H7(535)+C2H5(5)=C7H12(818) 1.150e+13 0.000 0.000
2037. C5H8(813) + CH3(4) C5H7(535) + C(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad]""")
H298 (kcal/mol) = -72.14
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -69.96
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H8(813), C5H7(535); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] C5H8(813)+CH3(4)=C5H7(535)+C(3) 1.138e+06 1.870 -1.110
2038. C5H8(471) + CH3(4) C5H7(535) + C(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.94
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -67.64
! Template reaction: Disproportionation ! Flux pairs: CH3(4), C(3); C5H8(471), C5H7(535); ! Estimated using template [C_methyl;CH_d_Rrad] for rate rule [C_methyl;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+CH3(4)=C5H7(535)+C(3) 2.277e+06 1.870 -1.110
2039. C5H7(535) + C(3) C5H8(532) + CH3(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+4.3+5.2
Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_methane;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = 4.16
! Template reaction: H_Abstraction ! Flux pairs: C(3), CH3(4); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_methane;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C5H7(535)+C(3)=C5H8(532)+CH3(4) 8.640e-02 4.140 12.560
2040. C5H7(535) + H(6) C5H6(547) + H2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -69.88
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -69.09
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H7(535), C5H6(547); ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C5H7(535)+H(6)=C5H6(547)+H2(12) 7.240e+12 0.000 0.000
2041. C5H7(535) + H(6) C5H6(811) + H2(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.5+7.4+8.0
Arrhenius(A=(0.716,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;H_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.21
S298 (cal/mol*K) = 3.36
G298 (kcal/mol) = -18.21
! Template reaction: H_Abstraction ! Flux pairs: H(6), H2(12); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;H_rad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+H(6)=C5H6(811)+H2(12) 7.160e-01 4.340 1.600
2042. C5H6(812) + H2(12) C5H7(535) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.7+6.8
Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -26.73
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C5H6(812), C5H7(535); ! Estimated using template [H2;Ct_rad] for rate rule [H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(812)+H2(12)=C5H7(535)+H(6) 1.080e+13 0.000 2.170
2043. C5H7(535) + H(6) C5H8(813) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.0+7.6+7.9
Arrhenius(A=(6.92e+08,'cm^3/(mol*s)'), n=1.64, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;HJ]""")
H298 (kcal/mol) = -32.67
S298 (cal/mol*K) = -22.00
G298 (kcal/mol) = -26.11
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C5H8(813); C5H7(535), C5H8(813); ! Exact match found for rate rule [Ct-Cs_Ct-H;HJ] C5H7(535)+H(6)=C5H8(813) 6.920e+08 1.640 3.400
2044. C5H7(535) + H(6) C5H8(471) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.4+7.9+8.2
Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.64, Ea=(13.0959,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;HJ]""")
H298 (kcal/mol) = -34.87
S298 (cal/mol*K) = -21.58
G298 (kcal/mol) = -28.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(6), C5H8(471); C5H7(535), C5H8(471); ! Exact match found for rate rule [Ct-H_Ct-Cs;HJ] C5H7(535)+H(6)=C5H8(471) 1.500e+09 1.640 3.130
2045. C5H7(535) + H(6) C5H8(532) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Exact match found for rate rule [H_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -30.83
G298 (kcal/mol) = -91.91
! Template reaction: R_Recombination ! Flux pairs: H(6), C5H8(532); C5H7(535), C5H8(532); ! Exact match found for rate rule [H_rad;C_rad/H2/Cs] C5H7(535)+H(6)=C5H8(532) 1.000e+14 0.000 0.000
2046. C5H8(813) + C2H3(13) C5H7(535) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -9.56
G298 (kcal/mol) = -75.68
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C5H7(535); C5H8(813), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C2H3(13)=C5H7(535)+C2H4(8) 3.224e+06 1.902 -1.131
2047. C2H3(13) + C5H8(471) C5H7(535) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -73.36
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C5H7(535); C5H8(471), C2H4(8); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C2H3(13)+C5H8(471)=C5H7(535)+C2H4(8) 6.447e+06 1.902 -1.131
2048. C5H6(810) + C2H5(5) C5H7(535) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -12.53
G298 (kcal/mol) = -58.69
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C2H5(5), C2H4(8); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C2H5(5)=C5H7(535)+C2H4(8) 1.668e+13 -0.192 -0.001
2049. C5H6(811) + C2H5(5) C5H7(535) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(2.35552e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -50.97
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -48.90
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C2H5(5), C2H4(8); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C2H5(5)=C5H7(535)+C2H4(8) 2.356e+12 -0.117 -0.275
2050. C5H8(532) + C2H3(13) C5H7(535) + C2H4(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.7+4.8+5.5
Arrhenius(A=(2.24459e-10,'m^3/(mol*s)'), n=4.71, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -9.88
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C5H8(532), C5H7(535); ! Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C2H3(13)=C5H7(535)+C2H4(8) 2.245e-04 4.710 3.500
2051. C5H7(535) + C2H4(8) C7H11(819) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.7+4.6+5.1
Arrhenius(A=(3980,'cm^3/(mol*s)'), n=2.44, Ea=(22.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -22.38
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -12.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(8), C7H11(819); C5H7(535), C7H11(819); ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H4(8)=C7H11(819) 3.980e+03 2.440 5.370
2052. C7H11(820) C5H7(535) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.08
S298 (cal/mol*K) = 24.82
G298 (kcal/mol) = -48.48
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(820), C2H4(8); C7H11(820), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(820)=C5H7(535)+C2H4(8) 1.000e+13 0.000 0.000
2053. C7H11(821) C5H7(535) + C2H4(8) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.70
S298 (cal/mol*K) = 26.27
G298 (kcal/mol) = -50.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H11(821), C2H4(8); C7H11(821), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H11(821)=C5H7(535)+C2H4(8) 1.000e+13 0.000 0.000
2054. C5H8(813) + H(6) C5H7(535) + H2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.7+7.9
Arrhenius(A=(678.823,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.54
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -71.06
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H8(813), C5H7(535); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(813)+H(6)=C5H7(535)+H2(12) 6.788e+08 1.500 -0.890
2055. C5H8(471) + H(6) C5H7(535) + H2(12) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(1357.65,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -69.34
S298 (cal/mol*K) = -2.03
G298 (kcal/mol) = -68.74
! Template reaction: Disproportionation ! Flux pairs: H(6), H2(12); C5H8(471), C5H7(535); ! Estimated using template [H_rad;CH_d_Rrad] for rate rule [H_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H8(471)+H(6)=C5H7(535)+H2(12) 1.358e+09 1.500 -0.890
2056. C5H7(535) + H2(12) C5H8(532) + H(6) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.6+4.1+4.9
Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = 5.26
! Template reaction: H_Abstraction ! Flux pairs: H2(12), H(6); C5H7(535), C5H8(532); ! Exact match found for rate rule [H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+H2(12)=C5H8(532)+H(6) 3.840e-03 4.340 9.000
2057. C5H7(535) + C3H7(14) C5H6(547) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -11.27
G298 (kcal/mol) = -63.42
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), CCC(10); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H7(14)=C5H6(547)+CCC(10) 2.900e+12 0.000 0.000
2058. C5H7(535) + C3H7(14) C5H8(532) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.01
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -65.36
! Template reaction: Disproportionation ! Flux pairs: C3H7(14), C3H6(18); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H7(14)=C5H8(532)+C3H6(18) 2.900e+12 0.000 0.000
2059. C5H8(813) + C3H6(20) C5H7(535) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -65.78
S298 (cal/mol*K) = -9.93
G298 (kcal/mol) = -62.82
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C5H8(813), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C3H6(20)=C5H7(535)+C3H7(14) 6.474e+10 0.321 1.090
2060. C3H6(20) + C5H8(471) C5H7(535) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -63.58
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -60.50
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(14); C5H8(471), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C5H8(471)=C5H7(535)+C3H7(14) 1.295e+11 0.321 1.090
2061. C5H8(813) + C3H6(21) C5H7(535) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -68.43
S298 (cal/mol*K) = -7.46
G298 (kcal/mol) = -66.21
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C5H8(813), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(813)+C3H6(21)=C5H7(535)+C3H7(14) 2.277e+06 1.870 -1.110
2062. C3H6(21) + C5H8(471) C5H7(535) + C3H7(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.8+7.0
Arrhenius(A=(4.55368,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.23
S298 (cal/mol*K) = -7.88
G298 (kcal/mol) = -63.89
! Template reaction: Disproportionation ! Flux pairs: C3H6(21), C3H7(14); C5H8(471), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C3H6(21)+C5H8(471)=C5H7(535)+C3H7(14) 4.554e+06 1.870 -1.110
2063. C5H7(535) + C3H7(14) C5H8(532) + C3H6(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.5+3.9+4.8
Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = -1.38
G298 (kcal/mol) = 0.41
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), C3H6(21); C5H7(535), C5H8(532); ! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C3H7(14)=C5H8(532)+C3H6(21) 2.760e-03 4.340 9.200
2064. C5H7(535) + C3H7(14) C5H6(811) + CCC(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.5+4.5+5.2
Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -12.54
! Template reaction: H_Abstraction ! Flux pairs: C3H7(14), CCC(10); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H7(14)=C5H6(811)+CCC(10) 1.950e-03 4.340 3.900
2065. C5H6(812) + CCC(10) C5H7(535) + C3H7(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -32.40
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(14); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H6(812)+CCC(10)=C5H7(535)+C3H7(14) 1.866e-04 4.870 3.500
2066. C5H7(535) + C3H7(14) C8H14(822) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -11.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C8H14(822); C5H7(535), C8H14(822); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C3H7(14)=C8H14(822) 1.400e+04 2.410 8.230
2067. C5H7(535) + C3H7(14) C8H14(823) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.99
S298 (cal/mol*K) = -35.64
G298 (kcal/mol) = -13.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(14), C8H14(823); C5H7(535), C8H14(823); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C3H7(14)=C8H14(823) 1.810e+04 2.410 6.630
2068. C5H7(535) + C3H7(14) C8H14(824) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21
! Template reaction: R_Recombination ! Flux pairs: C3H7(14), C8H14(824); C5H7(535), C8H14(824); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C5H7(535)+C3H7(14)=C8H14(824) 1.150e+13 0.000 0.000
2069. C5H7(535) + C2H3(13) C5H6(547) + C2H4(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.87
S298 (cal/mol*K) = -10.62
G298 (kcal/mol) = -73.71
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C2H4(8); C5H7(535), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H3(13)=C5H6(547)+C2H4(8) 2.420e+12 0.000 0.000
2070. C5H7(535) + C2H3(13) C5H8(532) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.75
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -63.18
! Template reaction: Disproportionation ! Flux pairs: C2H3(13), C#C(25); C5H7(535), C5H8(532); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H3(13)=C5H8(532)+C#C(25) 2.277e+06 1.870 -1.110
2071. C5H8(813) + C2H2(26) C5H7(535) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -76.92
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C5H7(535); C5H8(813), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(813)+C2H2(26)=C5H7(535)+C2H3(13) 1.295e+11 0.321 1.090
2072. C5H8(471) + C2H2(26) C5H7(535) + C2H3(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.3+6.4
Arrhenius(A=(258945,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -74.59
! Template reaction: Disproportionation ! Flux pairs: C2H2(26), C5H7(535); C5H8(471), C2H3(13); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H8(471)+C2H2(26)=C5H7(535)+C2H3(13) 2.589e+11 0.321 1.090
2073. C5H8(532) + C2H2(26) C5H7(535) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.2+6.0
Arrhenius(A=(1.866e-10,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -11.11
! Template reaction: H_Abstraction ! Flux pairs: C2H2(26), C2H3(13); C5H8(532), C5H7(535); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 6 C5H8(532)+C2H2(26)=C5H7(535)+C2H3(13) 1.866e-04 4.870 3.500
2074. C5H7(535) + C2H3(13) C5H6(811) + C2H4(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.5+6.2+6.7
Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H2_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -24.20
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -22.83
! Template reaction: H_Abstraction ! Flux pairs: C2H3(13), C2H4(8); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H2_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C2H3(13)=C5H6(811)+C2H4(8) 1.828e-02 4.340 -0.800
2075. C5H6(812) + C2H4(8) C5H7(535) + C2H3(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.0+5.8+6.2
Arrhenius(A=(194.324,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -22.11
! Template reaction: H_Abstraction ! Flux pairs: C2H4(8), C2H3(13); C5H6(812), C5H7(535); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H6(812)+C2H4(8)=C5H7(535)+C2H3(13) 1.943e+08 1.441 7.541
2076. C5H7(535) + C2H3(13) C7H10(825) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.9+6.4
Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")
H298 (kcal/mol) = -38.85
S298 (cal/mol*K) = -39.77
G298 (kcal/mol) = -27.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C7H10(825); C5H7(535), C7H10(825); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H7(535)+C2H3(13)=C7H10(825) 9.460e+04 2.410 4.970
2077. C5H7(535) + C2H3(13) C7H10(826) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.6+6.2+6.7
Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")
H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = -29.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H3(13), C7H10(826); C5H7(535), C7H10(826); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H7(535)+C2H3(13)=C7H10(826) 1.220e+05 2.410 3.370
2078. C5H7(535) + C2H3(13) C7H10(568) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C2H3(13), C7H10(568); C5H7(535), C7H10(568); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C5H7(535)+C2H3(13)=C7H10(568) 2.063e+13 0.097 -0.140
2079. C5H6(810) + C2H3(13) C5H7(535) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -13.72
G298 (kcal/mol) = -60.02
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C2H3(13), C#C(25); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C2H3(13)=C5H7(535)+C#C(25) 1.295e+11 0.321 1.090
2080. C5H6(811) + C2H3(13) C5H7(535) + C#C(25) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.65
S298 (cal/mol*K) = -8.14
G298 (kcal/mol) = -50.23
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C2H3(13), C#C(25); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C2H3(13)=C5H7(535)+C#C(25) 1.526e+12 0.000 -0.550
2081. C5H8(532) + C2H(31) C5H7(535) + C#C(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -31.58
! Template reaction: H_Abstraction ! Flux pairs: C2H(31), C#C(25); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C2H(31)=C5H7(535)+C#C(25) 9.330e-05 4.870 3.500
2082. C5H7(535) + C#C(25) C7H9(827) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.4
Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -13.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#C(25), C7H9(827); C5H7(535), C7H9(827); ! Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C#C(25)=C7H9(827) 1.360e+04 2.410 6.200
2083. C7H9(828) C5H7(535) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.03
S298 (cal/mol*K) = 28.03
G298 (kcal/mol) = -44.39
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(828), C#C(25); C7H9(828), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(828)=C5H7(535)+C#C(25) 1.000e+13 0.000 0.000
2084. C7H9(829) C5H7(535) + C#C(25) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -38.00
S298 (cal/mol*K) = 29.79
G298 (kcal/mol) = -46.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C7H9(829), C#C(25); C7H9(829), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C7H9(829)=C5H7(535)+C#C(25) 1.000e+13 0.000 0.000
2085. C5H7(535) + C3H5(32) C5H6(547) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.87
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -74.53
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C3H6(18); C5H7(535), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(32)=C5H6(547)+C3H6(18) 2.420e+12 0.000 0.000
2086. C5H7(535) + C3H5(32) C5H8(532) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -65.68
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C#CC(38); C5H7(535), C5H8(532); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H7(535)+C3H5(32)=C5H8(532)+C#CC(38) 1.138e+06 1.870 -1.110
2087. C5H8(813) + C3H4(41) C5H7(535) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")
H298 (kcal/mol) = -48.93
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -47.08
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H7(535); C5H8(813), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C5H8(813)+C3H4(41)=C5H7(535)+C3H5(32) 1.138e+06 1.870 -1.110
2088. C3H4(41) + C5H8(471) C5H7(535) + C3H5(32) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.73
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = -44.76
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H7(535); C5H8(471), C3H5(32); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C5H8(471)=C5H7(535)+C3H5(32) 2.277e+06 1.870 -1.110
2089. C5H7(535) + C3H5(32) C5H8(532) + C3H4(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.0+4.1+4.9
Arrhenius(A=(6.33108e-10,'m^3/(mol*s)'), n=4.436, Ea=(21.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -19.50
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -18.72
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H4(41); C5H7(535), C5H8(532); ! Estimated using an average for rate rule [C/H3/OneDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C3H5(32)=C5H8(532)+C3H4(41) 6.331e-04 4.436 5.225
2090. C5H8(532) + C3H4(42) C5H7(535) + C3H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(32); C5H8(532), C5H7(535); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H4(42)=C5H7(535)+C3H5(32) 9.330e-05 4.870 3.500
2091. C5H7(535) + C3H5(32) C5H6(811) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.5+6.2+6.7
Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -24.20
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -23.65
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(32)=C5H6(811)+C3H6(18) 1.828e-02 4.340 -0.800
2092. C5H6(812) + C3H6(18) C5H7(535) + C3H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.5+5.9
Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(32); C5H6(812), C5H7(535); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(812)+C3H6(18)=C5H7(535)+C3H5(32) 9.716e+07 1.441 7.541
2093. C5H7(535) + C3H5(32) C8H12(830) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.9+6.4
Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")
H298 (kcal/mol) = -38.85
S298 (cal/mol*K) = -39.77
G298 (kcal/mol) = -27.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C8H12(830); C5H7(535), C8H12(830); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H7(535)+C3H5(32)=C8H12(830) 9.460e+04 2.410 4.970
2094. C5H7(535) + C3H5(32) C8H12(831) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.6+6.2+6.7
Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")
H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = -29.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(32), C8H12(831); C5H7(535), C8H12(831); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H7(535)+C3H5(32)=C8H12(831) 1.220e+05 2.410 3.370
2095. C5H7(535) + C3H5(32) C8H12(832) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C3H5(32), C8H12(832); C5H7(535), C8H12(832); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C5H7(535)+C3H5(32)=C8H12(832) 2.063e+13 0.097 -0.140
2096. C5H7(535) + C4H7(28) C5H6(547) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -63.83
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H8(27); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(28)=C5H6(547)+C4H8(27) 2.900e+12 0.000 0.000
2097. C5H7(535) + C4H7(28) C5H8(532) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.80
S298 (cal/mol*K) = -13.84
G298 (kcal/mol) = -67.68
! Template reaction: Disproportionation ! Flux pairs: C4H7(28), C4H6(30); C5H7(535), C5H8(532); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(28)=C5H8(532)+C4H6(30) 2.900e+12 0.000 0.000
2098. C5H8(813) + C4H6(54) C5H7(535) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -39.52
S298 (cal/mol*K) = 4.09
G298 (kcal/mol) = -40.74
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H7(535); C5H8(813), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C4H6(54)=C5H7(535)+C4H7(28) 6.474e+10 0.321 1.090
2099. C5H8(471) + C4H6(54) C5H7(535) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.32
S298 (cal/mol*K) = 3.67
G298 (kcal/mol) = -38.42
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H7(535); C5H8(471), C4H7(28); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C4H6(54)=C5H7(535)+C4H7(28) 1.295e+11 0.321 1.090
2100. C5H8(813) + C4H6(34) C5H7(535) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -76.50
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C5H7(535); C5H8(813), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C4H6(34)=C5H7(535)+C4H7(28) 3.224e+06 1.902 -1.131
2101. C4H6(34) + C5H8(471) C5H7(535) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -74.18
! Template reaction: Disproportionation ! Flux pairs: C4H6(34), C5H7(535); C5H8(471), C4H7(28); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H6(34)+C5H8(471)=C5H7(535)+C4H7(28) 6.447e+06 1.902 -1.131
2102. C5H6(810) + C4H8(16) C5H7(535) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(472677,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -65.19
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -62.56
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H8(16), C4H7(28); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C5H6(810)+C4H8(16)=C5H7(535)+C4H7(28) 4.727e+11 0.419 0.065
2103. C5H6(811) + C4H8(16) C5H7(535) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -53.74
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -52.77
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H8(16), C4H7(28); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 4 C5H6(811)+C4H8(16)=C5H7(535)+C4H7(28) 3.052e+12 0.000 -0.550
2104. C5H6(810) + C4H8(57) C5H7(535) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -62.54
S298 (cal/mol*K) = -11.95
G298 (kcal/mol) = -58.98
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H8(57), C4H7(28); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C4H8(57)=C5H7(535)+C4H7(28) 1.668e+13 -0.192 -0.001
2105. C5H6(811) + C4H8(57) C5H7(535) + C4H7(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(2.35552e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -51.09
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -49.20
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H8(57), C4H7(28); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C4H8(57)=C5H7(535)+C4H7(28) 2.356e+12 -0.117 -0.275
2106. C5H7(535) + C4H7(28) C5H8(532) + C4H6(55) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H6(55); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C5H7(535)+C4H7(28)=C5H8(532)+C4H6(55) 1.280e-03 4.340 9.700
2107. C5H8(532) + C4H6(34) C5H7(535) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: C4H6(34), C4H7(28); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C4H6(34)=C5H7(535)+C4H7(28) 9.330e-05 4.870 3.500
2108. C5H7(535) + C4H7(28) C5H6(811) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.5+4.5+5.2
Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -12.95
! Template reaction: H_Abstraction ! Flux pairs: C4H7(28), C4H8(27); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(28)=C5H6(811)+C4H8(27) 1.950e-03 4.340 3.900
2109. C5H6(812) + C4H8(27) C5H7(535) + C4H7(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(28); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H6(812)+C4H8(27)=C5H7(535)+C4H7(28) 1.806e+12 0.000 0.000
2110. C5H7(535) + C4H7(28) C9H14(833) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.25
S298 (cal/mol*K) = -38.31
G298 (kcal/mol) = -8.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H14(833); C5H7(535), C9H14(833); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C5H7(535)+C4H7(28)=C9H14(833) 1.020e+03 2.410 6.540
2111. C5H7(535) + C4H7(28) C9H14(834) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH]""")
H298 (kcal/mol) = -22.26
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = -12.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H14(834); C5H7(535), C9H14(834); ! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] C5H7(535)+C4H7(28)=C9H14(834) 2.130e+03 2.410 4.750
2112. C5H7(535) + C4H7(28) C9H14(835) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -11.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H14(835); C5H7(535), C9H14(835); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C4H7(28)=C9H14(835) 1.400e+04 2.410 8.230
2113. C5H7(535) + C4H7(28) C9H14(836) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.99
S298 (cal/mol*K) = -35.64
G298 (kcal/mol) = -13.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(28), C9H14(836); C5H7(535), C9H14(836); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C4H7(28)=C9H14(836) 1.810e+04 2.410 6.630
2114. C9H14(837) C5H7(535) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.20
S298 (cal/mol*K) = 25.64
G298 (kcal/mol) = -48.84
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(837), C4H7(28); C9H14(837), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(837)=C5H7(535)+C4H7(28) 1.000e+13 0.000 0.000
2115. C9H14(838) C5H7(535) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.82
S298 (cal/mol*K) = 27.09
G298 (kcal/mol) = -50.90
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(838), C4H7(28); C9H14(838), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(838)=C5H7(535)+C4H7(28) 1.000e+13 0.000 0.000
2116. C9H14(839) C5H7(535) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.86
S298 (cal/mol*K) = 29.51
G298 (kcal/mol) = -50.66
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(839), C4H7(28); C9H14(839), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(839)=C5H7(535)+C4H7(28) 1.000e+13 0.000 0.000
2117. C9H14(840) C5H7(535) + C4H7(28) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.48
S298 (cal/mol*K) = 30.96
G298 (kcal/mol) = -53.71
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(840), C4H7(28); C9H14(840), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(840)=C5H7(535)+C4H7(28) 1.000e+13 0.000 0.000
2118. C5H7(535) + C4H7(28) C9H14(841) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.45
G298 (kcal/mol) = -74.21
! Template reaction: R_Recombination ! Flux pairs: C4H7(28), C9H14(841); C5H7(535), C9H14(841); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C5H7(535)+C4H7(28)=C9H14(841) 1.150e+13 0.000 0.000
2119. C5H7(535) + C4H7(50) C5H6(547) + CC1CC1(93) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -10.19
G298 (kcal/mol) = -63.74
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), CC1CC1(93); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(50)=C5H6(547)+CC1CC1(93) 2.900e+12 0.000 0.000
2120. C5H7(535) + C4H7(50) C5H8(532) + C4H6(87) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad]""")
H298 (kcal/mol) = -55.56
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -52.72
! Template reaction: Disproportionation ! Flux pairs: C4H7(50), C4H6(87); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] C5H7(535)+C4H7(50)=C5H8(532)+C4H6(87) 8.430e+11 0.000 0.000
2121. C5H8(813) + C4H6(91) C5H7(535) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -73.33
S298 (cal/mol*K) = -9.93
G298 (kcal/mol) = -70.37
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C5H8(813), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] C5H8(813)+C4H6(91)=C5H7(535)+C4H7(50) 1.138e+06 1.870 -1.110
2122. C5H8(471) + C4H6(91) C5H7(535) + C4H7(50) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -71.13
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -68.05
! Template reaction: Disproportionation ! Flux pairs: C4H6(91), C4H7(50); C5H8(471), C5H7(535); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/NonDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C4H6(91)=C5H7(535)+C4H7(50) 2.277e+06 1.870 -1.110
2123. C5H7(535) + C4H7(50) C5H8(532) + C4H6(91) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.3+5.1
Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = 4.90
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = 4.57
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), C4H6(91); C5H7(535), C5H8(532); ! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C5H7(535)+C4H7(50)=C5H8(532)+C4H6(91) 3.680e-03 4.340 7.000
2124. C5H7(535) + C4H7(50) C5H6(811) + CC1CC1(93) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.5+4.5+5.2
Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -12.86
! Template reaction: H_Abstraction ! Flux pairs: C4H7(50), CC1CC1(93); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(50)=C5H6(811)+CC1CC1(93) 1.950e-03 4.340 3.900
2125. C5H6(812) + CC1CC1(93) C5H7(535) + C4H7(50) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -32.08
! Template reaction: H_Abstraction ! Flux pairs: CC1CC1(93), C4H7(50); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\TwoNonDe;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H6(812)+CC1CC1(93)=C5H7(535)+C4H7(50) 1.806e+12 0.000 0.000
2126. C5H7(535) + C4H7(50) C9H14(842) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -37.39
G298 (kcal/mol) = -11.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C9H14(842); C5H7(535), C9H14(842); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C4H7(50)=C9H14(842) 1.400e+04 2.410 8.230
2127. C5H7(535) + C4H7(50) C9H14(843) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.99
S298 (cal/mol*K) = -35.94
G298 (kcal/mol) = -13.28
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(50), C9H14(843); C5H7(535), C9H14(843); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C4H7(50)=C9H14(843) 1.810e+04 2.410 6.630
2128. C5H7(535) + C4H7(50) C9H14(844) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -44.75
G298 (kcal/mol) = -74.12
! Template reaction: R_Recombination ! Flux pairs: C4H7(50), C9H14(844); C5H7(535), C9H14(844); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C5H7(535)+C4H7(50)=C9H14(844) 1.150e+13 0.000 0.000
2129. C5H8(813) + C4H5(36) C5H7(535) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = -76.09
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C5H7(535); C5H8(813), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C4H5(36)=C5H7(535)+C4H6(30) 3.224e+06 1.902 -1.131
2130. C4H5(36) + C5H8(471) C5H7(535) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -73.77
! Template reaction: Disproportionation ! Flux pairs: C4H5(36), C5H7(535); C5H8(471), C4H6(30); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C4H5(36)+C5H8(471)=C5H7(535)+C4H6(30) 6.447e+06 1.902 -1.131
2131. C5H6(810) + C4H7(28) C5H7(535) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.15
S298 (cal/mol*K) = -15.55
G298 (kcal/mol) = -64.52
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H7(28), C4H6(30); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [Y_rad;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C4H7(28)=C5H7(535)+C4H6(30) 2.000e+10 0.000 0.000
2132. C5H6(811) + C4H7(28) C5H7(535) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -57.70
S298 (cal/mol*K) = -9.97
G298 (kcal/mol) = -54.73
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H7(28), C4H6(30); ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C4H7(28)=C5H7(535)+C4H6(30) 1.526e+12 0.000 -0.550
2133. C5H6(810) + C4H7(52) C5H7(535) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -53.14
S298 (cal/mol*K) = -9.17
G298 (kcal/mol) = -50.41
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H7(52), C4H6(30); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C4H7(52)=C5H7(535)+C4H6(30) 1.500e+11 0.000 0.000
2134. C5H6(811) + C4H7(52) C5H7(535) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -41.69
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -40.63
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H7(52), C4H6(30); ! Estimated using template [C_sec_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C4H7(52)=C5H7(535)+C4H6(30) 1.500e+11 0.000 0.000
2135. C5H7(535) + C4H6(30) C5H8(532) + C4H5(106) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.4+3.8+4.7
Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = -0.90
! Template reaction: H_Abstraction ! Flux pairs: C4H6(30), C4H5(106); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H6(30)=C5H8(532)+C4H5(106) 2.960e-03 4.340 9.700
2136. C5H8(532) + C4H5(36) C5H7(535) + C4H6(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = -10.29
! Template reaction: H_Abstraction ! Flux pairs: C4H5(36), C4H6(30); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C4H5(36)=C5H7(535)+C4H6(30) 9.330e-05 4.870 3.500
2137. C5H7(535) + C4H6(30) C9H13(845) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.2+4.1+4.7
Arrhenius(A=(2680,'cm^3/(mol*s)'), n=2.41, Ea=(27.1542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -17.64
S298 (cal/mol*K) = -32.99
G298 (kcal/mol) = -7.81
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C9H13(845); C5H7(535), C9H13(845); ! Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H6(30)=C9H13(845) 2.680e+03 2.410 6.490
2138. C5H7(535) + C4H6(30) C9H13(846) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.5+5.0+5.4
Arrhenius(A=(4780,'cm^3/(mol*s)'), n=2.41, Ea=(8.1588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -31.49
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = -20.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H6(30), C9H13(846); C5H7(535), C9H13(846); ! Exact match found for rate rule [Cds-HH_Cds-CdH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H6(30)=C9H13(846) 4.780e+03 2.410 1.950
2139. C9H13(847) C5H7(535) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -32.27
S298 (cal/mol*K) = 27.79
G298 (kcal/mol) = -40.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H13(847), C4H6(30); C9H13(847), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H13(847)=C5H7(535)+C4H6(30) 1.000e+13 0.000 0.000
2140. C9H13(848) C5H7(535) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -33.89
S298 (cal/mol*K) = 29.24
G298 (kcal/mol) = -42.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H13(848), C4H6(30); C9H13(848), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H13(848)=C5H7(535)+C4H6(30) 1.000e+13 0.000 0.000
2141. C9H13(849) C5H7(535) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.03
S298 (cal/mol*K) = 25.91
G298 (kcal/mol) = -53.76
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H13(849), C4H6(30); C9H13(849), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H13(849)=C5H7(535)+C4H6(30) 1.000e+13 0.000 0.000
2142. C9H13(850) C5H7(535) + C4H6(30) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.65
S298 (cal/mol*K) = 27.36
G298 (kcal/mol) = -55.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H13(850), C4H6(30); C9H13(850), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H13(850)=C5H7(535)+C4H6(30) 1.000e+13 0.000 0.000
2143. C5H7(535) + C4H6(30) C9H13(851) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-3.5-0.9+0.5
Arrhenius(A=(0.488,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -41.16
G298 (kcal/mol) = -40.28
! Template reaction: Diels_alder_addition ! Flux pairs: C4H6(30), C9H13(851); C5H7(535), C9H13(851); ! Estimated using an average for rate rule [diene_unsub_unsub_out;diene_in_2H;yne] ! Multiplied by reaction path degeneracy 4 C5H7(535)+C4H6(30)=C9H13(851) 4.880e-01 2.980 28.100
2144. C5H7(535) + C4H7(52) C5H6(547) + C4H8(27) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -50.76
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = -49.72
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(27); C5H7(535), C5H6(547); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(52)=C5H6(547)+C4H8(27) 1.526e+12 0.000 -0.550
2145. C5H7(535) + C4H7(52) C5H8(532) + C4H6(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -53.57
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(30); C5H7(535), C5H8(532); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C4H7(52)=C5H8(532)+C4H6(30) 6.900e+13 -0.350 0.000
2146. C5H7(535) + C4H7(52) C5H8(532) + C4H6(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -41.76
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H6(140); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C5H7(535)+C4H7(52)=C5H8(532)+C4H6(140) 9.640e+11 0.000 6.000
2147. C5H8(813) + C4H6(54) C5H7(535) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = -54.85
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H7(535); C5H8(813), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C4H6(54)=C5H7(535)+C4H7(52) 6.474e+10 0.321 1.090
2148. C5H8(471) + C4H6(54) C5H7(535) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.33
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -52.53
! Template reaction: Disproportionation ! Flux pairs: C4H6(54), C5H7(535); C5H8(471), C4H7(52); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C4H6(54)=C5H7(535)+C4H7(52) 1.295e+11 0.321 1.090
2149. C5H8(813) + C4H6(105) C5H7(535) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -71.93
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -69.15
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C5H7(535); C5H8(813), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C4H6(105)=C5H7(535)+C4H7(52) 3.224e+06 1.902 -1.131
2150. C5H8(471) + C4H6(105) C5H7(535) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.73
S298 (cal/mol*K) = -9.78
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Flux pairs: C4H6(105), C5H7(535); C5H8(471), C4H7(52); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C4H6(105)=C5H7(535)+C4H7(52) 6.447e+06 1.902 -1.131
2151. C5H6(810) + C4H8(57) C5H7(535) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H6(810)+C4H8(57)=C5H7(535)+C4H7(52) 2.151e+11 0.608 0.456
2152. C5H6(811) + C4H8(57) C5H7(535) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/OneDeC;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -67.10
S298 (cal/mol*K) = -12.75
G298 (kcal/mol) = -63.30
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H8(57), C4H7(52); ! Estimated using an average for rate rule [C_rad/H/OneDeC;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H6(811)+C4H8(57)=C5H7(535)+C4H7(52) 3.052e+12 0.000 -0.550
2153. C5H6(810) + C4H8(144) C5H7(535) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -75.90
S298 (cal/mol*K) = -18.67
G298 (kcal/mol) = -70.34
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H8(144), C4H7(52); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H6(810)+C4H8(144)=C5H7(535)+C4H7(52) 3.336e+13 -0.192 -0.001
2154. C5H6(811) + C4H8(144) C5H7(535) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(4.71105e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -64.45
S298 (cal/mol*K) = -13.09
G298 (kcal/mol) = -60.55
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H8(144), C4H7(52); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H6(811)+C4H8(144)=C5H7(535)+C4H7(52) 4.711e+12 -0.117 -0.275
2155. C5H8(532) + C4H6(105) C5H7(535) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -3.34
! Template reaction: H_Abstraction ! Flux pairs: C4H6(105), C4H7(52); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C4H6(105)=C5H7(535)+C4H7(52) 9.330e-05 4.870 3.500
2156. C5H7(535) + C4H7(52) C5H6(811) + C4H8(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+2.1+3.7+4.7
Arrhenius(A=(0.00494,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;C_rad/H/CdCs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = 1.91
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = 1.16
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(27); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H/CdCs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(52)=C5H6(811)+C4H8(27) 4.940e-03 4.340 12.100
2157. C5H6(812) + C4H8(27) C5H7(535) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.9+4.2+5.1
Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -46.10
! Template reaction: H_Abstraction ! Flux pairs: C4H8(27), C4H7(52); C5H6(812), C5H7(535); ! Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(812)+C4H8(27)=C5H7(535)+C4H7(52) 5.080e-04 4.590 7.160
2158. C5H7(535) + C4H7(52) C9H14(852) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = 2.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(852); C5H7(535), C9H14(852); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C5H7(535)+C4H7(52)=C9H14(852) 1.399e+03 2.421 5.401
2159. C5H7(535) + C4H7(52) C9H14(853) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = -1.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(853); C5H7(535), C9H14(853); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C5H7(535)+C4H7(52)=C9H14(853) 3.194e+03 2.443 5.124
2160. C5H7(535) + C4H7(52) C9H14(854) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.4+3.9+4.7
Arrhenius(A=(25400,'cm^3/(mol*s)'), n=2.41, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH]""")
H298 (kcal/mol) = -8.14
S298 (cal/mol*K) = -35.11
G298 (kcal/mol) = 2.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(854); C5H7(535), C9H14(854); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdCsH] C5H7(535)+C4H7(52)=C9H14(854) 2.540e+04 2.410 14.850
2161. C5H7(535) + C4H7(52) C9H14(855) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+2.8+4.2+5.0
Arrhenius(A=(32700,'cm^3/(mol*s)'), n=2.41, Ea=(55.438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH]""")
H298 (kcal/mol) = -9.76
S298 (cal/mol*K) = -33.66
G298 (kcal/mol) = 0.27
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(855); C5H7(535), C9H14(855); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdCsH] C5H7(535)+C4H7(52)=C9H14(855) 3.270e+04 2.410 13.250
2162. C9H14(856) C5H7(535) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.56
S298 (cal/mol*K) = 17.54
G298 (kcal/mol) = -59.79
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(856), C4H7(52); C9H14(856), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(856)=C5H7(535)+C4H7(52) 1.000e+13 0.000 0.000
2163. C9H14(857) C5H7(535) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -56.18
S298 (cal/mol*K) = 18.99
G298 (kcal/mol) = -61.84
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(857), C4H7(52); C9H14(857), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(857)=C5H7(535)+C4H7(52) 1.000e+13 0.000 0.000
2164. C9H14(858) C5H7(535) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -55.22
S298 (cal/mol*K) = 22.10
G298 (kcal/mol) = -61.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(858), C4H7(52); C9H14(858), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C9H14(858)=C5H7(535)+C4H7(52) 2.000e+13 0.000 0.000
2165. C9H14(859) C5H7(535) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -57.84
S298 (cal/mol*K) = 23.55
G298 (kcal/mol) = -64.86
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(859), C4H7(52); C9H14(859), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C9H14(859)=C5H7(535)+C4H7(52) 2.000e+13 0.000 0.000
2166. C5H7(535) + C4H7(52) C9H14(860) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.5+7.4+7.3
Arrhenius(A=(9.79337e+08,'m^3/(mol*s)'), n=-0.525, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C_rad/H2/Cs] for rate rule [C_rad/H/CdCs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -73.43
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -61.29
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C9H14(860); C5H7(535), C9H14(860); ! Estimated using template [C_sec_rad;C_rad/H2/Cs] for rate rule [C_rad/H/CdCs;C_rad/H2/Cs] C5H7(535)+C4H7(52)=C9H14(860) 9.793e+14 -0.525 -0.250
2167. C5H7(535) + C4H7(52) C5H6(547) + C4H8(43) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.87
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -52.06
! Template reaction: Disproportionation ! Flux pairs: C4H7(52), C4H8(43); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(52)=C5H6(547)+C4H8(43) 2.900e+12 0.000 -0.130
2168. C5H6(810) + C4H8(145) C5H7(535) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -78.55
S298 (cal/mol*K) = -18.33
G298 (kcal/mol) = -73.09
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C4H8(145), C4H7(52); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C4H8(145)=C5H7(535)+C4H7(52) 2.363e+11 0.419 0.065
2169. C5H6(811) + C4H8(145) C5H7(535) + C4H7(52) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -67.10
S298 (cal/mol*K) = -12.75
G298 (kcal/mol) = -63.30
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C4H8(145), C4H7(52); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C4H8(145)=C5H7(535)+C4H7(52) 1.526e+12 0.000 -0.550
2170. C5H7(535) + C4H7(52) C5H8(532) + C4H6(143) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H6(143); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C5H7(535)+C4H7(52)=C5H8(532)+C4H6(143) 1.280e-03 4.340 9.700
2171. C5H7(535) + C4H7(52) C5H6(811) + C4H8(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.5+4.1+5.1
Arrhenius(A=(0.00976,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;C_rad/H2/Cd] for rate rule [C/H2/CtCs;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.20
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -1.18
! Template reaction: H_Abstraction ! Flux pairs: C4H7(52), C4H8(43); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;C_rad/H2/Cd] for rate rule [C/H2/CtCs;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C4H7(52)=C5H6(811)+C4H8(43) 9.760e-03 4.340 11.500
2172. C5H6(812) + C4H8(43) C5H7(535) + C4H7(52) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.2+6.3+7.0
Arrhenius(A=(5.83767e-06,'m^3/(mol*s)'), n=3.86733, Ea=(22.2659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -2.49
G298 (kcal/mol) = -43.76
! Template reaction: H_Abstraction ! Flux pairs: C4H8(43), C4H7(52); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 6 C5H6(812)+C4H8(43)=C5H7(535)+C4H7(52) 5.838e+00 3.867 5.322
2173. C5H7(535) + C4H7(52) C9H14(861) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 2.41
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(861); C5H7(535), C9H14(861); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C5H7(535)+C4H7(52)=C9H14(861) 3.194e+03 2.443 5.124
2174. C5H7(535) + C4H7(52) C9H14(862) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.1+4.6+5.5
Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")
H298 (kcal/mol) = -9.00
S298 (cal/mol*K) = -31.52
G298 (kcal/mol) = 0.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(862); C5H7(535), C9H14(862); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C5H7(535)+C4H7(52)=C9H14(862) 1.460e+05 2.410 15.090
2175. C5H7(535) + C4H7(52) C9H14(863) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.2+4.5+5.2
Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")
H298 (kcal/mol) = -10.62
S298 (cal/mol*K) = -30.07
G298 (kcal/mol) = -1.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H7(52), C9H14(863); C5H7(535), C9H14(863); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C5H7(535)+C4H7(52)=C9H14(863) 2.670e+05 2.150 12.300
2176. C9H14(864) C5H7(535) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.22
S298 (cal/mol*K) = 22.40
G298 (kcal/mol) = -61.90
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(864), C4H7(52); C9H14(864), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(864)=C5H7(535)+C4H7(52) 1.000e+13 0.000 0.000
2177. C9H14(865) C5H7(535) + C4H7(52) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -57.84
S298 (cal/mol*K) = 23.85
G298 (kcal/mol) = -64.95
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C9H14(865), C4H7(52); C9H14(865), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C9H14(865)=C5H7(535)+C4H7(52) 1.000e+13 0.000 0.000
2178. C5H7(535) + C4H7(52) C9H14(866) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79
! Template reaction: R_Recombination ! Flux pairs: C4H7(52), C9H14(866); C5H7(535), C9H14(866); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs] C5H7(535)+C4H7(52)=C9H14(866) 2.050e+13 0.000 -0.130
2179. C5H8(813) + C3H5(40) C5H7(535) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad]""")
H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = -54.44
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C5H7(535); C5H8(813), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] C5H8(813)+C3H5(40)=C5H7(535)+C3H6(18) 1.138e+06 1.870 -1.110
2180. C3H5(40) + C5H8(471) C5H7(535) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.33
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -52.12
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C5H7(535); C5H8(471), C3H6(18); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cd;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(40)+C5H8(471)=C5H7(535)+C3H6(18) 2.277e+06 1.870 -1.110
2181. C5H8(813) + C3H5(32) C5H7(535) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -76.50
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C5H7(535); C5H8(813), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C3H5(32)=C5H7(535)+C3H6(18) 3.224e+06 1.902 -1.131
2182. C3H5(32) + C5H8(471) C5H7(535) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -74.18
! Template reaction: Disproportionation ! Flux pairs: C3H5(32), C5H7(535); C5H8(471), C3H6(18); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H5(32)+C5H8(471)=C5H7(535)+C3H6(18) 6.447e+06 1.902 -1.131
2183. C5H6(810) + C3H7(14) C5H7(535) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.7+6.8
Arrhenius(A=(236339,'m^3/(mol*s)'), n=0.419405, Ea=(0.273952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -10.61
G298 (kcal/mol) = -62.20
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H7(14), C3H6(18); ! Estimated using an average for rate rule [Y_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C3H7(14)=C5H7(535)+C3H6(18) 2.363e+11 0.419 0.065
2184. C5H6(811) + C3H7(14) C5H7(535) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.91
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -52.41
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H7(14), C3H6(18); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C3H7(14)=C5H7(535)+C3H6(18) 1.526e+12 0.000 -0.550
2185. C5H6(810) + C3H7(19) C5H7(535) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(3.33625e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -10.33
G298 (kcal/mol) = -59.64
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H7(19), C3H6(18); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H6(810)+C3H7(19)=C5H7(535)+C3H6(18) 3.336e+13 -0.192 -0.001
2186. C5H6(811) + C3H7(19) C5H7(535) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(4.71105e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -51.26
S298 (cal/mol*K) = -4.75
G298 (kcal/mol) = -49.85
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H7(19), C3H6(18); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H6(811)+C3H7(19)=C5H7(535)+C3H6(18) 4.711e+12 -0.117 -0.275
2187. C5H7(535) + C3H6(18) C5H8(532) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.4+4.5+5.2
Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -11.36
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C5H7(535), C5H8(532); ! Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C3H6(18)=C5H8(532)+C3H5(40) 1.008e-04 4.750 4.130
2188. C5H7(535) + C3H6(18) C5H8(532) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.0+3.5+4.4
Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = 7.90
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 8.38
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H2/Cs] C5H7(535)+C3H6(18)=C5H8(532)+C3H5(39) 1.280e-03 4.340 9.700
2189. C5H8(532) + C3H5(32) C5H7(535) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: C3H5(32), C3H6(18); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H\Cs_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H5(32)=C5H7(535)+C3H6(18) 9.330e-05 4.870 3.500
2190. C5H7(535) + C3H6(18) C8H13(867) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+2.8+3.7+4.2
Arrhenius(A=(1020,'cm^3/(mol*s)'), n=2.41, Ea=(27.3634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH]""")
H298 (kcal/mol) = -20.88
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -9.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C8H13(867); C5H7(535), C8H13(867); ! Exact match found for rate rule [Cds-CsH_Cds-HH;CsJ-CsHH] C5H7(535)+C3H6(18)=C8H13(867) 1.020e+03 2.410 6.540
2191. C5H7(535) + C3H6(18) C8H13(868) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.6+5.0
Arrhenius(A=(0.00233056,'m^3/(mol*s)'), n=2.486, Ea=(20.4807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.09
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -12.01
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(18), C8H13(868); C5H7(535), C8H13(868); ! Estimated using average of templates [Cds-HH_Cds-CsH;CsJ-CsHH] + [Cds-HH_Cds-Cs\H3/H;CsJ] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] C5H7(535)+C3H6(18)=C8H13(868) 2.331e+03 2.486 4.895
2192. C8H13(869) C5H7(535) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.37
S298 (cal/mol*K) = 25.03
G298 (kcal/mol) = -48.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(869), C3H6(18); C8H13(869), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(869)=C5H7(535)+C3H6(18) 1.000e+13 0.000 0.000
2193. C8H13(870) C5H7(535) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.99
S298 (cal/mol*K) = 26.48
G298 (kcal/mol) = -50.89
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(870), C3H6(18); C8H13(870), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(870)=C5H7(535)+C3H6(18) 1.000e+13 0.000 0.000
2194. C8H13(871) C5H7(535) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -42.03
S298 (cal/mol*K) = 29.13
G298 (kcal/mol) = -50.71
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(871), C3H6(18); C8H13(871), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(871)=C5H7(535)+C3H6(18) 1.000e+13 0.000 0.000
2195. C8H13(872) C5H7(535) + C3H6(18) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -44.65
S298 (cal/mol*K) = 30.58
G298 (kcal/mol) = -53.77
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H13(872), C3H6(18); C8H13(872), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H13(872)=C5H7(535)+C3H6(18) 1.000e+13 0.000 0.000
2196. C5H7(535) + C3H7(19) C5H6(547) + CCC(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.12
S298 (cal/mol*K) = -10.98
G298 (kcal/mol) = -60.85
! Template reaction: Disproportionation ! Flux pairs: C3H7(19), CCC(10); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H7(19)=C5H6(547)+CCC(10) 1.026e+14 -0.350 0.000
2197. C5H7(535) + C3H7(19) C5H8(532) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Multiplied by reaction path degeneracy 6""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -62.80
! Template reaction: Disproportionation ! Flux pairs: C3H7(19), C3H6(18); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 6 C5H7(535)+C3H7(19)=C5H8(532)+C3H6(18) 1.380e+14 -0.350 0.000
2198. C5H8(813) + C3H6(20) C5H7(535) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -68.43
S298 (cal/mol*K) = -10.21
G298 (kcal/mol) = -65.39
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C5H8(813), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C3H6(20)=C5H7(535)+C3H7(19) 6.474e+10 0.321 1.090
2199. C3H6(20) + C5H8(471) C5H7(535) + C3H7(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.23
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -63.07
! Template reaction: Disproportionation ! Flux pairs: C3H6(20), C3H7(19); C5H8(471), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H6(20)+C5H8(471)=C5H7(535)+C3H7(19) 1.295e+11 0.321 1.090
2200. C5H7(535) + C3H7(19) C5H6(811) + CCC(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.5+4.5+5.2
Arrhenius(A=(0.001842,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;C_rad/H/NonDeC] for rate rule [C/H2/CtCs;C_rad/H/Cs\H3/Cs\H3] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -11.45
S298 (cal/mol*K) = -4.96
G298 (kcal/mol) = -9.97
! Template reaction: H_Abstraction ! Flux pairs: C3H7(19), CCC(10); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;C_rad/H/NonDeC] for rate rule [C/H2/CtCs;C_rad/H/Cs\H3/Cs\H3] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H7(19)=C5H6(811)+CCC(10) 1.842e-03 4.340 3.500
2201. C5H6(812) + CCC(10) C5H7(535) + C3H7(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.25
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -34.97
! Template reaction: H_Abstraction ! Flux pairs: CCC(10), C3H7(19); C5H6(812), C5H7(535); ! Estimated using template [C/H2/NonDeC;Ct_rad] for rate rule [C/H2/Cs\H3/Cs\H3;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(812)+CCC(10)=C5H7(535)+C3H7(19) 1.210e+12 0.000 0.000
2202. C5H7(535) + C3H7(19) C8H14(873) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.7+4.7+5.2
Arrhenius(A=(11300,'cm^3/(mol*s)'), n=2.41, Ea=(29.4554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH]""")
H298 (kcal/mol) = -20.71
S298 (cal/mol*K) = -39.49
G298 (kcal/mol) = -8.94
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C8H14(873); C5H7(535), C8H14(873); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsCsH] C5H7(535)+C3H7(19)=C8H14(873) 1.130e+04 2.410 7.040
2203. C5H7(535) + C3H7(19) C8H14(874) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.2+5.0+5.5
Arrhenius(A=(14500,'cm^3/(mol*s)'), n=2.41, Ea=(22.761,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH]""")
H298 (kcal/mol) = -23.33
S298 (cal/mol*K) = -38.04
G298 (kcal/mol) = -11.99
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H7(19), C8H14(874); C5H7(535), C8H14(874); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsCsH] C5H7(535)+C3H7(19)=C8H14(874) 1.450e+04 2.410 5.440
2204. C5H7(535) + C3H7(19) C8H14(875) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H2/Cs]""")
H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -46.85
G298 (kcal/mol) = -72.28
! Template reaction: R_Recombination ! Flux pairs: C3H7(19), C8H14(875); C5H7(535), C8H14(875); ! Exact match found for rate rule [C_rad/H/NonDeC;C_rad/H2/Cs] C5H7(535)+C3H7(19)=C8H14(875) 1.150e+14 -0.350 0.000
2205. C5H8(813) + C3H3(309) C5H7(535) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad]""")
H298 (kcal/mol) = -56.73
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -55.03
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H7(535); C5H8(813), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] C5H8(813)+C3H3(309)=C5H7(535)+C#CC(38) 1.138e+06 1.870 -1.110
2206. C5H8(471) + C3H3(309) C5H7(535) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.53
S298 (cal/mol*K) = -6.14
G298 (kcal/mol) = -52.71
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H7(535); C5H8(471), C#CC(38); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Ct;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C3H3(309)=C5H7(535)+C#CC(38) 2.277e+06 1.870 -1.110
2207. C5H6(810) + C3H5(32) C5H7(535) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -65.81
S298 (cal/mol*K) = -11.05
G298 (kcal/mol) = -62.52
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H5(32), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H6(810)+C3H5(32)=C5H7(535)+C#CC(38) 6.474e+10 0.321 1.090
2208. C5H6(811) + C3H5(32) C5H7(535) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+6.0+5.9
Arrhenius(A=(7.63e+11,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -54.36
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = -52.73
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H5(32), C#CC(38); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] C5H6(811)+C3H5(32)=C5H7(535)+C#CC(38) 7.630e+11 0.000 -0.550
2209. C5H6(810) + C3H5(39) C5H7(535) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -63.61
S298 (cal/mol*K) = -11.47
G298 (kcal/mol) = -60.20
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H5(39), C#CC(38); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C3H5(39)=C5H7(535)+C#CC(38) 1.295e+11 0.321 1.090
2210. C5H6(811) + C3H5(39) C5H7(535) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -50.41
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H5(39), C#CC(38); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C3H5(39)=C5H7(535)+C#CC(38) 1.526e+12 0.000 -0.550
2211. C5H7(535) + C#CC(38) C5H8(532) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.4+5.2
Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -11.70
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -10.77
! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C5H7(535), C5H8(532); ! Exact match found for rate rule [C/H3/Ct;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C#CC(38)=C5H8(532)+C3H3(309) 2.709e-03 4.340 5.500
2212. C5H8(532) + C3H3(310) C5H7(535) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: C3H3(310), C#CC(38); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H3(310)=C5H7(535)+C#CC(38) 9.330e-05 4.870 3.500
2213. C5H7(535) + C#CC(38) C8H11(876) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -11.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C8H11(876); C5H7(535), C8H11(876); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C#CC(38)=C8H11(876) 1.400e+04 2.410 8.230
2214. C5H7(535) + C#CC(38) C8H11(877) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -35.14
G298 (kcal/mol) = -13.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C#CC(38), C8H11(877); C5H7(535), C8H11(877); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C#CC(38)=C8H11(877) 1.810e+04 2.410 6.630
2215. C8H11(878) C5H7(535) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.54
S298 (cal/mol*K) = 30.28
G298 (kcal/mol) = -44.57
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(878), C#CC(38); C8H11(878), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(878)=C5H7(535)+C#CC(38) 1.000e+13 0.000 0.000
2216. C8H11(879) C5H7(535) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.51
S298 (cal/mol*K) = 32.04
G298 (kcal/mol) = -47.06
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(879), C#CC(38); C8H11(879), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(879)=C5H7(535)+C#CC(38) 1.000e+13 0.000 0.000
2217. C8H11(880) C5H7(535) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.51
S298 (cal/mol*K) = 32.04
G298 (kcal/mol) = -47.06
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(880), C#CC(38); C8H11(880), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(880)=C5H7(535)+C#CC(38) 1.000e+13 0.000 0.000
2218. C8H11(881) C5H7(535) + C#CC(38) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -39.48
S298 (cal/mol*K) = 33.80
G298 (kcal/mol) = -49.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(881), C#CC(38); C8H11(881), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(881)=C5H7(535)+C#CC(38) 1.000e+13 0.000 0.000
2219. C5H7(535) + C3H5(39) C5H6(547) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -74.67
S298 (cal/mol*K) = -8.28
G298 (kcal/mol) = -72.21
! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C3H6(18); C5H7(535), C5H6(547); ! Estimated using template [Cd_rad;C/H2/Nd_Csrad] for rate rule [Cd_rad/NonDeC;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(39)=C5H6(547)+C3H6(18) 2.420e+12 0.000 0.000
2220. C5H7(535) + C3H5(39) C5H8(532) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -63.82
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -60.67
! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C3H4(356); C5H7(535), C5H8(532); ! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H7(535)+C3H5(39)=C5H8(532)+C3H4(356) 6.900e+13 -0.350 0.000
2221. C5H7(535) + C3H5(39) C5H8(532) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = -63.36
! Template reaction: Disproportionation ! Flux pairs: C3H5(39), C#CC(38); C5H7(535), C5H8(532); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(39)=C5H8(532)+C#CC(38) 2.277e+06 1.870 -1.110
2222. C5H8(813) + C3H4(357) C5H7(535) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = -54.44
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C5H7(535); C5H8(813), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C3H4(357)=C5H7(535)+C3H5(39) 6.474e+10 0.321 1.090
2223. C5H8(471) + C3H4(357) C5H7(535) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.33
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -52.12
! Template reaction: Disproportionation ! Flux pairs: C3H4(357), C5H7(535); C5H8(471), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C3H4(357)=C5H7(535)+C3H5(39) 1.295e+11 0.321 1.090
2224. C5H8(813) + C3H4(42) C5H7(535) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -76.50
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C5H7(535); C5H8(813), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C3H4(42)=C5H7(535)+C3H5(39) 6.474e+10 0.321 1.090
2225. C3H4(42) + C5H8(471) C5H7(535) + C3H5(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -74.18
! Template reaction: Disproportionation ! Flux pairs: C3H4(42), C5H7(535); C5H8(471), C3H5(39); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(42)+C5H8(471)=C5H7(535)+C3H5(39) 1.295e+11 0.321 1.090
2226. C5H8(532) + C3H4(42) C5H7(535) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: C3H4(42), C3H5(39); C5H8(532), C5H7(535); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H4(42)=C5H7(535)+C3H5(39) 9.330e-05 4.870 3.500
2227. C5H6(811) + C3H6(18) C5H7(535) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.4-0.3+2.1+3.5
Arrhenius(A=(0.0034,'cm^3/(mol*s)'), n=4.34, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CtCs]""")
H298 (kcal/mol) = 22.00
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = 21.33
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C5H6(811), C5H7(535); ! Exact match found for rate rule [Cd/H/NonDeC;C_rad/H/CtCs] C5H6(811)+C3H6(18)=C5H7(535)+C3H5(39) 3.400e-03 4.340 22.000
2228. C5H6(812) + C3H6(18) C5H7(535) + C3H5(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct]""")
H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = -23.61
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(39); C5H6(812), C5H7(535); ! Estimated using template [Cd/H/NonDeC;Ct_rad] for rate rule [Cd/H/NonDeC;Ct_rad/Ct] C5H6(812)+C3H6(18)=C5H7(535)+C3H5(39) 1.210e+12 0.000 0.000
2229. C5H7(535) + C3H5(39) C8H12(882) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.9+5.7+6.1
Arrhenius(A=(50200,'cm^3/(mol*s)'), n=2.41, Ea=(19.9158,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs]""")
H298 (kcal/mol) = -36.88
S298 (cal/mol*K) = -41.53
G298 (kcal/mol) = -24.50
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C8H12(882); C5H7(535), C8H12(882); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-Cs] C5H7(535)+C3H5(39)=C8H12(882) 5.020e+04 2.410 4.760
2230. C5H7(535) + C3H5(39) C8H12(883) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.3+6.0+6.4
Arrhenius(A=(64500,'cm^3/(mol*s)'), n=2.41, Ea=(13.2214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs]""")
H298 (kcal/mol) = -38.85
S298 (cal/mol*K) = -39.77
G298 (kcal/mol) = -27.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(39), C8H12(883); C5H7(535), C8H12(883); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-Cs] C5H7(535)+C3H5(39)=C8H12(883) 6.450e+04 2.410 3.160
2231. C5H7(535) + C3H5(39) C8H12(884) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(5.88792e+06,'m^3/(mol*s)'), n=0.19425, Ea=(-1.17047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_rad/H2/Cs] for rate rule [Cd_rad/NonDe;C_rad/H2/Cs]""")
H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -85.50
! Template reaction: R_Recombination ! Flux pairs: C3H5(39), C8H12(884); C5H7(535), C8H12(884); ! Estimated using template [Y_rad;C_rad/H2/Cs] for rate rule [Cd_rad/NonDe;C_rad/H2/Cs] C5H7(535)+C3H5(39)=C8H12(884) 5.888e+12 0.194 -0.280
2232. C5H7(535) + C3H5(40) C5H6(547) + C3H6(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.87
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -52.47
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H6(18); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(40)=C5H6(547)+C3H6(18) 2.900e+12 0.000 -0.130
2233. C5H7(535) + C3H5(40) C5H8(532) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad]""")
H298 (kcal/mol) = -43.02
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -40.94
! Template reaction: Disproportionation ! Flux pairs: C3H5(40), C3H4(356); C5H7(535), C5H8(532); ! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] C5H7(535)+C3H5(40)=C5H8(532)+C3H4(356) 9.640e+11 0.000 6.000
2234. C5H8(813) + C3H4(41) C5H7(535) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -71.93
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -69.15
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H7(535); C5H8(813), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C3H4(41)=C5H7(535)+C3H5(40) 3.224e+06 1.902 -1.131
2235. C3H4(41) + C5H8(471) C5H7(535) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -69.73
S298 (cal/mol*K) = -9.78
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Flux pairs: C3H4(41), C5H7(535); C5H8(471), C3H5(40); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C3H4(41)+C5H8(471)=C5H7(535)+C3H5(40) 6.447e+06 1.902 -1.131
2236. C5H6(810) + C3H6(21) C5H7(535) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.2+7.3
Arrhenius(A=(215079,'m^3/(mol*s)'), n=0.607794, Ea=(1.90603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -78.26
S298 (cal/mol*K) = -14.41
G298 (kcal/mol) = -73.97
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H6(810)+C3H6(21)=C5H7(535)+C3H5(40) 2.151e+11 0.608 0.456
2237. C5H6(811) + C3H6(21) C5H7(535) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/OneDeC;XH_s_Rrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -66.81
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -64.18
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H6(21), C3H5(40); ! Estimated using an average for rate rule [C_rad/H/OneDeC;XH_s_Rrad] ! Multiplied by reaction path degeneracy 4 C5H6(811)+C3H6(21)=C5H7(535)+C3H5(40) 3.052e+12 0.000 -0.550
2238. C5H6(810) + C3H6(20) C5H7(535) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.66813e+07,'m^3/(mol*s)'), n=-0.191556, Ea=(-0.00604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -75.61
S298 (cal/mol*K) = -16.88
G298 (kcal/mol) = -70.58
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H6(20), C3H5(40); ! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C3H6(20)=C5H7(535)+C3H5(40) 1.668e+13 -0.192 -0.001
2239. C5H6(811) + C3H6(20) C5H7(535) + C3H5(40) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(2.35552e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -64.16
S298 (cal/mol*K) = -11.30
G298 (kcal/mol) = -60.80
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H6(20), C3H5(40); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C3H6(20)=C5H7(535)+C3H5(40) 2.356e+12 -0.117 -0.275
2240. C5H8(532) + C3H4(41) C5H7(535) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -3.50
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -3.34
! Template reaction: H_Abstraction ! Flux pairs: C3H4(41), C3H5(40); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_pri_rad] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H4(41)=C5H7(535)+C3H5(40) 9.330e-05 4.870 3.500
2241. C5H7(535) + C3H5(40) C5H6(811) + C3H6(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.5+4.1+5.1
Arrhenius(A=(0.00976,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;C_rad/H2/Cd] for rate rule [C/H2/CtCs;C_rad/H2/Cd\H_Cd\H2] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -1.20
S298 (cal/mol*K) = 1.30
G298 (kcal/mol) = -1.59
! Template reaction: H_Abstraction ! Flux pairs: C3H5(40), C3H6(18); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;C_rad/H2/Cd] for rate rule [C/H2/CtCs;C_rad/H2/Cd\H_Cd\H2] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H5(40)=C5H6(811)+C3H6(18) 9.760e-03 4.340 11.500
2242. C5H6(812) + C3H6(18) C5H7(535) + C3H5(40) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.7+6.3
Arrhenius(A=(5.452e-07,'m^3/(mol*s)'), n=3.92583, Ea=(14.9508,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -44.50
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -43.35
! Template reaction: H_Abstraction ! Flux pairs: C3H6(18), C3H5(40); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H6(812)+C3H6(18)=C5H7(535)+C3H5(40) 5.452e-01 3.926 3.573
2243. C5H7(535) + C3H5(40) C8H12(885) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.2+4.0+4.5
Arrhenius(A=(0.00139856,'m^3/(mol*s)'), n=2.42133, Ea=(22.5959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH]""")
H298 (kcal/mol) = -7.98
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = 1.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H12(885); C5H7(535), C8H12(885); ! Estimated using an average for rate rule [Cds_Cds;CsJ-CsHH] C5H7(535)+C3H5(40)=C8H12(885) 1.399e+03 2.421 5.401
2244. C5H7(535) + C3H5(40) C8H12(886) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.7+4.5+5.0
Arrhenius(A=(0.00319385,'m^3/(mol*s)'), n=2.443, Ea=(21.4376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_R;CsJ-CsHH]""")
H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -28.66
G298 (kcal/mol) = -0.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H12(886); C5H7(535), C8H12(886); ! Estimated using an average for rate rule [Cd_R;CsJ-CsHH] C5H7(535)+C3H5(40)=C8H12(886) 3.194e+03 2.443 5.124
2245. C5H7(535) + C3H5(40) C8H12(887) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.1+4.6+5.5
Arrhenius(A=(146000,'cm^3/(mol*s)'), n=2.41, Ea=(63.1366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH]""")
H298 (kcal/mol) = -9.00
S298 (cal/mol*K) = -31.52
G298 (kcal/mol) = 0.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H12(887); C5H7(535), C8H12(887); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CdHH] C5H7(535)+C3H5(40)=C8H12(887) 1.460e+05 2.410 15.090
2246. C5H7(535) + C3H5(40) C8H12(888) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.2+4.5+5.2
Arrhenius(A=(267000,'cm^3/(mol*s)'), n=2.15, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH]""")
H298 (kcal/mol) = -10.62
S298 (cal/mol*K) = -30.07
G298 (kcal/mol) = -1.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H5(40), C8H12(888); C5H7(535), C8H12(888); ! Ct-H_Ct-Cs;CsJ-CdHH from training reaction 34 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CdHH] C5H7(535)+C3H5(40)=C8H12(888) 2.670e+05 2.150 12.300
2247. C8H12(889) C5H7(535) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -54.27
S298 (cal/mol*K) = 19.86
G298 (kcal/mol) = -60.19
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(889), C3H5(40); C8H12(889), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(889)=C5H7(535)+C3H5(40) 1.000e+13 0.000 0.000
2248. C8H12(890) C5H7(535) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.89
S298 (cal/mol*K) = 21.31
G298 (kcal/mol) = -62.24
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(890), C3H5(40); C8H12(890), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H12(890)=C5H7(535)+C3H5(40) 1.000e+13 0.000 0.000
2249. C8H12(891) C5H7(535) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -54.93
S298 (cal/mol*K) = 23.66
G298 (kcal/mol) = -61.98
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(891), C3H5(40); C8H12(891), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H12(891)=C5H7(535)+C3H5(40) 2.000e+13 0.000 0.000
2250. C8H12(892) C5H7(535) + C3H5(40) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -57.55
S298 (cal/mol*K) = 25.11
G298 (kcal/mol) = -65.04
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H12(892), C3H5(40); C8H12(892), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H12(892)=C5H7(535)+C3H5(40) 2.000e+13 0.000 0.000
2251. C5H7(535) + C3H5(40) C8H12(893) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs]""")
H298 (kcal/mol) = -74.38
S298 (cal/mol*K) = -38.90
G298 (kcal/mol) = -62.79
! Template reaction: R_Recombination ! Flux pairs: C3H5(40), C8H12(893); C5H7(535), C8H12(893); ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs] C5H7(535)+C3H5(40)=C8H12(893) 2.050e+13 0.000 -0.130
2252. C5H8(813) + C3H3(309) C5H7(535) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.7+6.9
Arrhenius(A=(3.22368,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -54.29
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -52.35
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H7(535); C5H8(813), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] C5H8(813)+C3H3(309)=C5H7(535)+C3H4(356) 3.224e+06 1.902 -1.131
2253. C5H8(471) + C3H3(309) C5H7(535) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.09
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -50.02
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C5H7(535); C5H8(471), C3H4(356); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(471)+C3H3(309)=C5H7(535)+C3H4(356) 6.447e+06 1.902 -1.131
2254. C5H6(810) + C3H5(39) C5H7(535) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -61.17
S298 (cal/mol*K) = -12.28
G298 (kcal/mol) = -57.51
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H5(39), C3H4(356); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C3H5(39)=C5H7(535)+C3H4(356) 1.608e+12 0.246 -0.224
2255. C5H6(811) + C3H5(39) C5H7(535) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(2.289e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -49.72
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -47.73
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H5(39), C3H4(356); ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C3H5(39)=C5H7(535)+C3H4(356) 2.289e+12 0.000 -0.550
2256. C5H6(810) + C3H5(40) C5H7(535) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.62008e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cdpri_Csrad]""")
H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -37.78
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H5(40), C3H4(356); ! Estimated using an average for rate rule [Y_rad;Cdpri_Csrad] C5H6(810)+C3H5(40)=C5H7(535)+C3H4(356) 3.620e+12 0.000 6.000
2257. C5H6(811) + C3H5(40) C5H7(535) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.7+5.9+6.0
Arrhenius(A=(1.86937e+06,'m^3/(mol*s)'), n=0, Ea=(11.4014,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad]""")
H298 (kcal/mol) = -28.92
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = -27.99
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H5(40), C3H4(356); ! Estimated using average of templates [C_sec_rad;Cdpri_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Csrad] C5H6(811)+C3H5(40)=C5H7(535)+C3H4(356) 1.869e+12 0.000 2.725
2258. C5H7(535) + C3H4(356) C5H8(532) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.1+5.3+6.0
Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -13.45
! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 4 C5H7(535)+C3H4(356)=C5H8(532)+C3H3(309) 2.180e-02 4.340 5.900
2259. C5H7(535) + C3H4(356) C8H11(894) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.7+4.5+5.0
Arrhenius(A=(4580,'cm^3/(mol*s)'), n=2.41, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = -13.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C8H11(894); C5H7(535), C8H11(894); ! Exact match found for rate rule [Cds-HH_Ca;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H4(356)=C8H11(894) 4.580e+03 2.410 5.630
2260. C5H7(535) + C3H4(356) C8H11(895) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.6+4.5+5.1
Arrhenius(A=(7920,'cm^3/(mol*s)'), n=2.41, Ea=(30.083,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -38.93
G298 (kcal/mol) = -36.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H4(356), C8H11(895); C5H7(535), C8H11(895); ! Exact match found for rate rule [Ca_Cds-HH;CsJ-CsHH] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H4(356)=C8H11(895) 7.920e+03 2.410 7.190
2261. C8H11(896) C5H7(535) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -12.07
S298 (cal/mol*K) = 34.37
G298 (kcal/mol) = -22.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(896), C3H4(356); C8H11(896), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(896)=C5H7(535)+C3H4(356) 1.000e+13 0.000 0.000
2262. C8H11(897) C5H7(535) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -14.04
S298 (cal/mol*K) = 36.13
G298 (kcal/mol) = -24.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(897), C3H4(356); C8H11(897), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(897)=C5H7(535)+C3H4(356) 1.000e+13 0.000 0.000
2263. C8H11(898) C5H7(535) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = 24.68
G298 (kcal/mol) = -47.66
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(898), C3H4(356); C8H11(898), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(898)=C5H7(535)+C3H4(356) 1.000e+13 0.000 0.000
2264. C8H11(899) C5H7(535) + C3H4(356) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.92
S298 (cal/mol*K) = 26.13
G298 (kcal/mol) = -49.71
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H11(899), C3H4(356); C8H11(899), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H11(899)=C5H7(535)+C3H4(356) 1.000e+13 0.000 0.000
2265. C5H7(535) + C3H3(309) C5H6(547) + C#CC(38) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -55.07
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C#CC(38); C5H7(535), C5H6(547); ! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Ct;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H3(309)=C5H6(547)+C#CC(38) 2.009e+12 0.000 -0.043
2266. C5H6(810) + C3H4(41) C5H7(535) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.01
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = -54.57
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H4(41), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C3H4(41)=C5H7(535)+C3H3(309) 1.295e+11 0.321 1.090
2267. C5H6(811) + C3H4(41) C5H7(535) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -46.56
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -44.79
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H4(41), C3H3(309); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C3H4(41)=C5H7(535)+C3H3(309) 1.526e+12 0.000 -0.550
2268. C5H6(810) + C3H4(357) C5H7(535) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -62.41
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = -59.61
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H4(357), C3H3(309); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C3H4(357)=C5H7(535)+C3H3(309) 1.295e+11 0.321 1.090
2269. C5H6(811) + C3H4(357) C5H7(535) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -50.96
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = -49.82
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H4(357), C3H3(309); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C3H4(357)=C5H7(535)+C3H3(309) 1.526e+12 0.000 -0.550
2270. C5H8(532) + C3H2(525) C5H7(535) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 3.15
G298 (kcal/mol) = -3.58
! Template reaction: H_Abstraction ! Flux pairs: C3H2(525), C3H3(309); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H8(532)+C3H2(525)=C5H7(535)+C3H3(309) 9.330e-05 4.870 3.500
2271. C5H7(535) + C3H3(309) C5H6(811) + C#CC(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.1+4.6+5.4
Arrhenius(A=(0.01238,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = -0.75
G298 (kcal/mol) = -2.18
! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C#CC(38); C5H7(535), C5H6(811); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Ct] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H3(309)=C5H6(811)+C#CC(38) 1.238e-02 4.340 9.100
2272. C5H6(812) + C#CC(38) C5H7(535) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.5+5.6+6.3
Arrhenius(A=(8.58155e-07,'m^3/(mol*s)'), n=3.92833, Ea=(22.4276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -43.30
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -42.76
! Template reaction: H_Abstraction ! Flux pairs: C#CC(38), C3H3(309); C5H6(812), C5H7(535); ! Estimated using template [C/H3/Ct;Y_rad] for rate rule [C/H3/Ct;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H6(812)+C#CC(38)=C5H7(535)+C3H3(309) 8.582e-01 3.928 5.360
2273. C5H7(535) + C3H3(309) C8H10(900) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.3
Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")
H298 (kcal/mol) = -30.14
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -19.38
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(900); C5H7(535), C8H10(900); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C5H7(535)+C3H3(309)=C8H10(900) 1.233e+04 2.410 6.558
2274. C5H7(535) + C3H3(309) C8H10(901) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+4.8+5.3
Arrhenius(A=(0.0123295,'m^3/(mol*s)'), n=2.41, Ea=(27.4389,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH]""")
H298 (kcal/mol) = -25.16
S298 (cal/mol*K) = -37.19
G298 (kcal/mol) = -14.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(901); C5H7(535), C8H10(901); ! Estimated using an average for rate rule [Ct_Ct;CsJ-CsHH] C5H7(535)+C3H3(309)=C8H10(901) 1.233e+04 2.410 6.558
2275. C5H7(535) + C3H3(309) C8H10(902) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+2.8+4.1+4.9
Arrhenius(A=(285,'cm^3/(mol*s)'), n=2.93, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Ct-Cs_Ct-H;CsJ-CtHH from training reaction 48 Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CtHH]""")
H298 (kcal/mol) = -9.40
S298 (cal/mol*K) = -34.46
G298 (kcal/mol) = 0.87
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(902); C5H7(535), C8H10(902); ! Ct-Cs_Ct-H;CsJ-CtHH from training reaction 48 ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CtHH] C5H7(535)+C3H3(309)=C8H10(902) 2.850e+02 2.930 11.100
2276. C5H7(535) + C3H3(309) C8H10(903) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.3+5.5+6.3
Arrhenius(A=(7040,'cm^3/(mol*s)'), n=2.87, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), comment="""Ct-H_Ct-Cs;CsJ-CtHH from training reaction 47 Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CtHH]""")
H298 (kcal/mol) = -11.02
S298 (cal/mol*K) = -33.01
G298 (kcal/mol) = -1.18
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(903); C5H7(535), C8H10(903); ! Ct-H_Ct-Cs;CsJ-CtHH from training reaction 47 ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CtHH] C5H7(535)+C3H3(309)=C8H10(903) 7.040e+03 2.870 9.800
2277. C8H10(904) C5H7(535) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -26.14
S298 (cal/mol*K) = 31.32
G298 (kcal/mol) = -35.48
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(904), C3H3(309); C8H10(904), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(904)=C5H7(535)+C3H3(309) 1.000e+13 0.000 0.000
2278. C8H10(905) C5H7(535) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -20.16
S298 (cal/mol*K) = 32.33
G298 (kcal/mol) = -29.80
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(905), C3H3(309); C8H10(905), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(905)=C5H7(535)+C3H3(309) 1.000e+13 0.000 0.000
2279. C8H10(906) C5H7(535) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -29.71
S298 (cal/mol*K) = 31.54
G298 (kcal/mol) = -39.11
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(906), C3H3(309); C8H10(906), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H10(906)=C5H7(535)+C3H3(309) 2.000e+13 0.000 0.000
2280. C8H10(907) C5H7(535) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -31.68
S298 (cal/mol*K) = 33.30
G298 (kcal/mol) = -41.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(907), C3H3(309); C8H10(907), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 4 C8H10(907)=C5H7(535)+C3H3(309) 2.000e+13 0.000 0.000
2281. C5H7(535) + C3H3(309) C8H10(908) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.53542e+07,'m^3/(mol*s)'), n=0, Ea=(-0.27196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C_rad/H2/Cs] for rate rule [C_rad/H2/Ct;C_rad/H2/Cs]""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -41.82
G298 (kcal/mol) = -63.09
! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C8H10(908); C5H7(535), C8H10(908); ! Estimated using template [C_pri_rad;C_rad/H2/Cs] for rate rule [C_rad/H2/Ct;C_rad/H2/Cs] C5H7(535)+C3H3(309)=C8H10(908) 1.535e+13 0.000 -0.065
2282. C5H7(535) + C3H3(309) C5H6(547) + C3H4(356) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.63
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -50.38
! Template reaction: Disproportionation ! Flux pairs: C3H3(309), C3H4(356); C5H7(535), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H3(309)=C5H6(547)+C3H4(356) 2.420e+12 0.000 0.000
2283. C5H8(813) + C3H2(526) C5H7(535) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(6.44737,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -58.37
S298 (cal/mol*K) = -8.27
G298 (kcal/mol) = -55.91
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C5H7(535); C5H8(813), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H8(813)+C3H2(526)=C5H7(535)+C3H3(309) 6.447e+06 1.902 -1.131
2284. C5H8(471) + C3H2(526) C5H7(535) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.3+7.5
Arrhenius(A=(12.8947,'m^3/(mol*s)'), n=1.90225, Ea=(-4.73001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = -53.58
! Template reaction: Disproportionation ! Flux pairs: C3H2(526), C5H7(535); C5H8(471), C3H3(309); ! Estimated using template [Y_rad;CH_d_Rrad] for rate rule [Cd_pri_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 4 C5H8(471)+C3H2(526)=C5H7(535)+C3H3(309) 1.289e+07 1.902 -1.131
2285. C5H6(810) + C3H4(42) C5H7(535) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.60805e+06,'m^3/(mol*s)'), n=0.246031, Ea=(-0.938308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -85.41
S298 (cal/mol*K) = -12.56
G298 (kcal/mol) = -81.67
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C3H4(42), C3H3(309); ! Estimated using template [Y_rad;Cmethyl_Rrad] for rate rule [Y_rad;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H6(810)+C3H4(42)=C5H7(535)+C3H3(309) 1.608e+12 0.246 -0.224
2286. C5H6(811) + C3H4(42) C5H7(535) + C3H3(309) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(2.289e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -73.96
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = -71.88
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C3H4(42), C3H3(309); ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Cdrad] ! Multiplied by reaction path degeneracy 3 C5H6(811)+C3H4(42)=C5H7(535)+C3H3(309) 2.289e+12 0.000 -0.550
2287. C5H7(535) + C3H3(309) C5H8(532) + C3H2(526) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.8+5.0+5.7
Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = -9.89
! Template reaction: H_Abstraction ! Flux pairs: C3H3(309), C3H2(526); C5H7(535), C5H8(532); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C3H3(309)=C5H8(532)+C3H2(526) 1.090e-02 4.340 5.900
2288. C5H6(811) + C3H4(356) C5H7(535) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.8+4.4+5.4
Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CtCs] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -0.04
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = -0.50
! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H6(811), C5H7(535); ! Exact match found for rate rule [Cd_Cdd/H2;C_rad/H/CtCs] ! Multiplied by reaction path degeneracy 4 C5H6(811)+C3H4(356)=C5H7(535)+C3H3(309) 1.828e-02 4.340 11.200
2289. C5H6(812) + C3H4(356) C5H7(535) + C3H3(309) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+6.0+6.8
Arrhenius(A=(1.81477e-07,'m^3/(mol*s)'), n=4.34333, Ea=(31.1736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] Multiplied by reaction path degeneracy 4""")
H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -45.44
! Template reaction: H_Abstraction ! Flux pairs: C3H4(356), C3H3(309); C5H6(812), C5H7(535); ! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 4 C5H6(812)+C3H4(356)=C5H7(535)+C3H3(309) 1.815e-01 4.343 7.451
2290. C5H7(535) + C3H3(309) C8H10(909) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.6+3.6+4.2
Arrhenius(A=(0.00107458,'m^3/(mol*s)'), n=2.41, Ea=(31.3172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH]""")
H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = 10.68
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(909); C5H7(535), C8H10(909); ! Estimated using an average for rate rule [Cds_Cdd;CsJ-CsHH] C5H7(535)+C3H3(309)=C8H10(909) 1.075e+03 2.410 7.485
2291. C5H7(535) + C3H3(309) C8H10(910) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.9+4.0+4.6
Arrhenius(A=(0.0996228,'m^3/(mol*s)'), n=2.0266, Ea=(41.2641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-Cs_Ct-H;CJ] for rate rule [Ct-Cs_Ct-H;CdsJ=Cdd]""")
H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = -36.73
G298 (kcal/mol) = -3.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(910); C5H7(535), C8H10(910); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-Cs_Ct-H;CJ] for rate rule [Ct-Cs_Ct-H;CdsJ=Cdd] C5H7(535)+C3H3(309)=C8H10(910) 9.962e+04 2.027 9.862
2292. C5H7(535) + C3H3(309) C8H10(911) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.1+4.1+4.7
Arrhenius(A=(0.0921358,'m^3/(mol*s)'), n=2.05395, Ea=(39.1307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-H_Ct-Cs;CJ] for rate rule [Ct-H_Ct-Cs;CdsJ=Cdd]""")
H298 (kcal/mol) = -16.58
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = -6.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(309), C8H10(911); C5H7(535), C8H10(911); ! Estimated using average of templates [Ct_Ct;CdsJ=Cdd] + [Ct-H_Ct-Cs;CJ] for rate rule [Ct-H_Ct-Cs;CdsJ=Cdd] C5H7(535)+C3H3(309)=C8H10(911) 9.214e+04 2.054 9.352
2293. C8H10(912) C5H7(535) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -64.54
S298 (cal/mol*K) = 24.39
G298 (kcal/mol) = -71.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(912), C3H3(309); C8H10(912), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(912)=C5H7(535)+C3H3(309) 1.000e+13 0.000 0.000
2294. C8H10(913) C5H7(535) + C3H3(309) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.16
S298 (cal/mol*K) = 25.84
G298 (kcal/mol) = -73.87
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C8H10(913), C3H3(309); C8H10(913), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 C8H10(913)=C5H7(535)+C3H3(309) 1.000e+13 0.000 0.000
2295. C5H7(535) + C3H3(309) C8H10(914) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(5.42583e+06,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_allenic;Cs_rad] for rate rule [Cd_allenic;C_rad/H2/Cs]""")
H298 (kcal/mol) = -76.08
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -64.21
! Template reaction: R_Recombination ! Flux pairs: C3H3(309), C8H10(914); C5H7(535), C8H10(914); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_allenic;Cs_rad] for rate rule [Cd_allenic;C_rad/H2/Cs] C5H7(535)+C3H3(309)=C8H10(914) 5.426e+12 0.097 -0.140
2296. C5H7(535) + C5H5(550) C5H6(547) + C5H6(547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -76.87
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -74.53
! Template reaction: Disproportionation ! Flux pairs: C5H5(550), C5H6(547); C5H7(535), C5H6(547); ! Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C5H5(550)=C5H6(547)+C5H6(547) 2.420e+12 0.000 0.000
2297. C5H7(535) + C5H5(550) C5H4(689) + C5H8(532) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad]""")
H298 (kcal/mol) = -65.79
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -62.82
! Template reaction: Disproportionation ! Flux pairs: C5H5(550), C5H4(689); C5H7(535), C5H8(532); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H2/Cs;Cd_Cdrad] C5H7(535)+C5H5(550)=C5H4(689)+C5H8(532) 1.138e+06 1.870 -1.110
2298. C5H8(813) + C5H4(693) C5H7(535) + C5H5(550) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.2+6.4
Arrhenius(A=(1.13842,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad]""")
H298 (kcal/mol) = -43.39
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -42.21
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H7(535); C5H8(813), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] C5H8(813)+C5H4(693)=C5H7(535)+C5H5(550) 1.138e+06 1.870 -1.110
2299. C5H4(693) + C5H8(471) C5H7(535) + C5H5(550) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(2.27684,'m^3/(mol*s)'), n=1.87, Ea=(-4.64424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -41.19
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -39.88
! Template reaction: Disproportionation ! Flux pairs: C5H4(693), C5H7(535); C5H8(471), C5H5(550); ! Estimated using template [Cs_rad;CH_d_Rrad] for rate rule [C_rad/H/TwoDe;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H4(693)+C5H8(471)=C5H7(535)+C5H5(550) 2.277e+06 1.870 -1.110
2300. C5H6(810) + C5H6(696) C5H7(535) + C5H5(550) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -65.01
S298 (cal/mol*K) = -10.56
G298 (kcal/mol) = -61.87
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C5H6(696), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C5H6(696)=C5H7(535)+C5H5(550) 1.295e+11 0.321 1.090
2301. C5H6(811) + C5H6(696) C5H7(535) + C5H5(550) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -52.08
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C5H6(696), C5H5(550); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C5H6(696)=C5H7(535)+C5H5(550) 1.526e+12 0.000 -0.550
2302. C5H6(810) + C5H6(477) C5H7(535) + C5H5(550) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -62.81
S298 (cal/mol*K) = -12.36
G298 (kcal/mol) = -59.13
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C5H6(477), C5H5(550); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C5H6(477)=C5H7(535)+C5H5(550) 1.295e+11 0.321 1.090
2303. C5H6(811) + C5H6(477) C5H7(535) + C5H5(550) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -51.36
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -49.34
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C5H6(477), C5H5(550); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C5H6(477)=C5H7(535)+C5H5(550) 1.526e+12 0.000 -0.550
2304. C5H7(535) + C5H5(550) C5H4(693) + C5H8(532) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.2+5.0+5.6
Arrhenius(A=(2.30634e-09,'m^3/(mol*s)'), n=4.34, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -25.04
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -23.59
! Template reaction: H_Abstraction ! Flux pairs: C5H5(550), C5H4(693); C5H7(535), C5H8(532); ! Estimated using an average for rate rule [C/H2/TwoDe;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C5H5(550)=C5H4(693)+C5H8(532) 2.306e-03 4.340 1.050
2305. C5H4(694) + C5H8(532) C5H7(535) + C5H5(550) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -7.90
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: C5H4(694), C5H5(550); C5H8(532), C5H7(535); ! Estimated using an average for rate rule [C/H3/Cs\H2\Cs;Y_rad] ! Multiplied by reaction path degeneracy 3 C5H4(694)+C5H8(532)=C5H7(535)+C5H5(550) 9.330e-05 4.870 3.500
2306. C5H4(695) + C5H8(532) C5H7(535) + C5H5(550) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: C5H4(695), C5H5(550); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H4(695)+C5H8(532)=C5H7(535)+C5H5(550) 9.330e-05 4.870 3.500
2307. C5H7(535) + C5H5(550) C5H6(811) + C5H6(547) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.5+6.2+6.7
Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H\Cs|H2|Cs_pri_rad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -24.20
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -23.65
! Template reaction: H_Abstraction ! Flux pairs: C5H5(550), C5H6(547); C5H7(535), C5H6(811); ! Estimated using template [C/H2/CtCs;Cd_pri_rad] for rate rule [C/H2/CtCs;Cd_Cd\H\Cs|H2|Cs_pri_rad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C5H5(550)=C5H6(811)+C5H6(547) 1.828e-02 4.340 -0.800
2308. C5H6(812) + C5H6(547) C5H7(535) + C5H5(550) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.5+5.9
Arrhenius(A=(97.162,'m^3/(mol*s)'), n=1.44073, Ea=(31.5526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -21.29
! Template reaction: H_Abstraction ! Flux pairs: C5H6(547), C5H5(550); C5H6(812), C5H7(535); ! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 2 C5H6(812)+C5H6(547)=C5H7(535)+C5H5(550) 9.716e+07 1.441 7.541
2309. C5H7(535) + C5H5(550) S(915) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -12.50
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(915); C5H7(535), S(915); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C5H5(550)=S(915) 1.400e+04 2.410 8.230
2310. C5H7(535) + C5H5(550) S(916) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -34.25
G298 (kcal/mol) = -14.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(916); C5H7(535), S(916); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C5H5(550)=S(916) 1.810e+04 2.410 6.630
2311. C5H7(535) + C5H5(550) S(917) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.1+5.9+6.4
Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]""")
H298 (kcal/mol) = -38.85
S298 (cal/mol*K) = -39.77
G298 (kcal/mol) = -27.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(917); C5H7(535), S(917); ! Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H] C5H7(535)+C5H5(550)=S(917) 9.460e+04 2.410 4.970
2312. C5H7(535) + C5H5(550) S(918) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.6+6.2+6.7
Arrhenius(A=(122000,'cm^3/(mol*s)'), n=2.41, Ea=(14.1001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H]""")
H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = -29.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H5(550), S(918); C5H7(535), S(918); ! Exact match found for rate rule [Ct-H_Ct-Cs;CdsJ-H] C5H7(535)+C5H5(550)=S(918) 1.220e+05 2.410 3.370
2313. S(919) C5H7(535) + C5H5(550) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -34.74
S298 (cal/mol*K) = 29.39
G298 (kcal/mol) = -43.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(919), C5H5(550); S(919), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(919)=C5H7(535)+C5H5(550) 1.000e+13 0.000 0.000
2314. S(920) C5H7(535) + C5H5(550) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.71
S298 (cal/mol*K) = 31.15
G298 (kcal/mol) = -46.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(920), C5H5(550); S(920), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(920)=C5H7(535)+C5H5(550) 1.000e+13 0.000 0.000
2315. S(921) C5H7(535) + C5H5(550) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -36.71
S298 (cal/mol*K) = 31.15
G298 (kcal/mol) = -46.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(921), C5H5(550); S(921), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(921)=C5H7(535)+C5H5(550) 1.000e+13 0.000 0.000
2316. S(922) C5H7(535) + C5H5(550) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -38.68
S298 (cal/mol*K) = 32.91
G298 (kcal/mol) = -48.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(922), C5H5(550); S(922), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(922)=C5H7(535)+C5H5(550) 1.000e+13 0.000 0.000
2317. C5H7(535) + C5H5(550) S(923) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.7
Arrhenius(A=(2.06324e+07,'m^3/(mol*s)'), n=0.097125, Ea=(-0.585237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]""")
H298 (kcal/mol) = -100.32
S298 (cal/mol*K) = -42.87
G298 (kcal/mol) = -87.55
! Template reaction: R_Recombination ! Flux pairs: C5H5(550), S(923); C5H7(535), S(923); ! Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_pri_rad;Cs_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs] C5H7(535)+C5H5(550)=S(923) 2.063e+13 0.097 -0.140
2318. C5H7(535) + C5H7(535) C5H8(532) + C5H6(547) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -66.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -63.83
! Template reaction: Disproportionation ! Flux pairs: C5H7(535), C5H8(532); C5H7(535), C5H6(547); ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C5H7(535)=C5H8(532)+C5H6(547) 2.900e+12 0.000 0.000
2319. C5H8(813) + C5H6(810) C5H7(535) + C5H7(535) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.5+5.7+5.8
Arrhenius(A=(64736.3,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad]""")
H298 (kcal/mol) = -65.78
S298 (cal/mol*K) = -10.55
G298 (kcal/mol) = -62.64
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C5H8(813), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] C5H8(813)+C5H6(810)=C5H7(535)+C5H7(535) 6.474e+10 0.321 1.090
2320. C5H6(810) + C5H8(471) C5H7(535) + C5H7(535) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+6.0+6.1
Arrhenius(A=(129473,'m^3/(mol*s)'), n=0.321125, Ea=(4.55951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -63.58
S298 (cal/mol*K) = -10.97
G298 (kcal/mol) = -60.31
! Template reaction: Disproportionation ! Flux pairs: C5H6(810), C5H7(535); C5H8(471), C5H7(535); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cd_Cdrad] + [Y_rad;CH_d_Rrad] for rate rule [Y_rad;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(810)+C5H8(471)=C5H7(535)+C5H7(535) 1.295e+11 0.321 1.090
2321. C5H6(811) + C5H8(813) C5H7(535) + C5H7(535) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+6.0+5.9
Arrhenius(A=(7.63e+11,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad]""")
H298 (kcal/mol) = -54.33
S298 (cal/mol*K) = -4.97
G298 (kcal/mol) = -52.85
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C5H8(813), C5H7(535); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] C5H6(811)+C5H8(813)=C5H7(535)+C5H7(535) 7.630e+11 0.000 -0.550
2322. C5H6(811) + C5H8(471) C5H7(535) + C5H7(535) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -52.13
S298 (cal/mol*K) = -5.39
G298 (kcal/mol) = -50.53
! Template reaction: Disproportionation ! Flux pairs: C5H6(811), C5H7(535); C5H8(471), C5H7(535); ! Estimated using template [C_rad/H/OneDeC;XH_Rrad] for rate rule [C_rad/H/OneDeC;Cd_Cdrad] ! Multiplied by reaction path degeneracy 2 C5H6(811)+C5H8(471)=C5H7(535)+C5H7(535) 1.526e+12 0.000 -0.550
2323. C5H7(535) + C5H7(535) C5H6(811) + C5H8(532) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.5+4.5+5.2
Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -12.95
! Template reaction: H_Abstraction ! Flux pairs: C5H7(535), C5H6(811); C5H7(535), C5H8(532); ! Exact match found for rate rule [C/H2/CtCs;C_rad/H2/Cs] ! Multiplied by reaction path degeneracy 2 C5H7(535)+C5H7(535)=C5H6(811)+C5H8(532) 1.950e-03 4.340 3.900
2324. C5H6(812) + C5H8(532) C5H7(535) + C5H7(535) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.8+4.9+5.7
Arrhenius(A=(9.33e-11,'m^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] Multiplied by reaction path degeneracy 3""")
H298 (kcal/mol) = -31.60
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: C5H6(812), C5H7(535); C5H8(532), C5H7(535); ! Estimated using template [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;Ct_rad/Ct] ! Multiplied by reaction path degeneracy 3 C5H6(812)+C5H8(532)=C5H7(535)+C5H7(535) 9.330e-05 4.870 3.500
2325. C5H7(535) + C5H7(535) S(924) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.6+4.6+5.2
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.41, Ea=(34.4343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH]""")
H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -11.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H7(535), S(924); C5H7(535), S(924); ! Exact match found for rate rule [Ct-Cs_Ct-H;CsJ-CsHH] C5H7(535)+C5H7(535)=S(924) 1.400e+04 2.410 8.230
2326. C5H7(535) + C5H7(535) S(925) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+4.9+5.5
Arrhenius(A=(18100,'cm^3/(mol*s)'), n=2.41, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH]""")
H298 (kcal/mol) = -23.99
S298 (cal/mol*K) = -35.64
G298 (kcal/mol) = -13.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5H7(535), S(925); C5H7(535), S(925); ! Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-CsHH] C5H7(535)+C5H7(535)=S(925) 1.810e+04 2.410 6.630
2327. S(926) C5H7(535) + C5H7(535) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -35.51
S298 (cal/mol*K) = 32.16
G298 (kcal/mol) = -45.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(926), C5H7(535); S(926), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(926)=C5H7(535)+C5H7(535) 1.000e+13 0.000 0.000
2328. S(927) C5H7(535) + C5H7(535) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -37.48
S298 (cal/mol*K) = 32.54
G298 (kcal/mol) = -47.18
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(927), C5H7(535); S(927), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(927)=C5H7(535)+C5H7(535) 1.000e+13 0.000 0.000
2329. S(928) C5H7(535) + C5H7(535) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Multiplied by reaction path degeneracy 2""")
H298 (kcal/mol) = -39.45
S298 (cal/mol*K) = 35.68
G298 (kcal/mol) = -50.09
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(928), C5H7(535); S(928), C5H7(535); ! Exact match found for rate rule [RJJ] ! Multiplied by reaction path degeneracy 2 S(928)=C5H7(535)+C5H7(535) 1.000e+13 0.000 0.000
2330. C5H7(535) + C5H7(535) S(929) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.15e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1200,'K'), comment="""Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs]""")
H298 (kcal/mol) = -87.45
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = -73.80
! Template reaction: R_Recombination ! Flux pairs: C5H7(535), S(929); C5H7(535), S(929); ! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] C5H7(535)+C5H7(535)=S(929) 1.150e+13 0.000 0.000